Search

Graphdiyne (GDY) is a 2D carbon allotrope that has become increasingly prevalent among the family of carbon materials. GDY has advantages of high specific surface area and unique sp‐ and sp2‐hybridized carbon atom networks, is endowed with naturally adjustable bandgap, uniformly nanoporous structure, rapid carrier mobility activated by inhomogeneous π orbitals, and accessible on/off rations. These advantages, coupled with the direct binding ability of metal atoms resulting from sp‐hybridization, enable GDY to be applied across various research fields, especially as a substrate to support and further improve the performances of metals and metal compounds. Though many studies have considered the applications of GDY‐supported metals and metal compounds, a comprehensive introduction of synthesis and applications is deficient. Nonetheless, a discussion considering these diverse studies is essential to attract the attention of researchers and promote the development of new perspectives. In this review, a basic understanding of GDY and a thorough introduction to the synthesis and applications of GDY‐supported metals and metal compounds are presented. The review considers nanoparticles, nanoclusters, and dual and single atoms, and concurrently catalogues these in specific application domains. Moreover, future challenges and the development potentials of GDY‐supported materials are discussed to provide different perspectives and ideas. [ABSTRACT FROM AUTHOR]

Background: Obesity has been suggested to be associated with the coronavirus disease 2019 (COVID-19); however, it is unclear whether obesity or metabolic abnormalities accompanied by obesity have a stronger association with COVID-19 risk. Methods: This study used the Korea Disease Control and Prevention Agency database, which includes information about the COVID-19 diagnosis and mortality dates of the entire Korean population between October 2020 and December 2021 (for diagnosis) or March 2022 (for mortality). A total of 24,310,283 adults were included and classified into four metabolic obesity phenotypes: (1) metabolically healthy and normal weight (MHNW), (2) metabolically unhealthy and normal weight (MUNW), (3) metabolically healthy and obese (MHO), and (4) metabolically unhealthy and obese (MUO). COVID-19 mortality and severity were compared according to metabolic obesity phenotypes in the total population and in each age group (20–<50 years, 50–<70 years, and ≥ 70 years). Additionally, major adverse cardiovascular events (MACE) after COVID-19 infection were compared according to metabolic obesity phenotypes. Results: A total of 3, 956, 807 participants (16.3%) were diagnosed with COVID-19 during the study period. Among them, metabolically unhealthy subjects had higher mortality rates than metabolically healthy subjects (0.81% for MUNW, 0.40% for MUO, 0.23% for MHNW, and 0.19% for MHO). The rates of severe hospitalized disease were also higher in metabolically unhealthy subjects than in healthy subjects (0.59% for MUNW, 0.55% for MUO, 0.19% for MHNW, and 0.31% for MHO). In the subgroup analyses by age, similar trends were observed in subjects aged 20–50 and 50–70 years, respectively. Additionally, the incidence of total MACE was increased in metabolically unhealthy individuals. Conclusions: The study shows that metabolic health is more strongly associated with COVID-19 mortality and severity than obesity, particularly in adults aged < 70 years. [ABSTRACT FROM AUTHOR]

It is still a challenge to develop electrocatalyst for the efficient adsorption and conversion of organic molecule in aqueous media. Herein, a hetero‐interface structure based on CuO@Ni(OH)2 is rationally designed to enhance the performance of benzyl alcohol oxidation to benzoic acid. A high Faradaic efficiency of 99% and the yield of 3.09 mmol cm−2 h−1 are achieved at 1.70 V versus reversible hydrogen electrode, outperforming the previously reported electrocatalysts. Furthermore, a membrane‐free flow electrolyzer was assembled based on CuO@Ni(OH)2 hetero‐interface, exhibiting a much high yielding of benzoic acid (6.73 mmol cm−2 h−1) and hydrogen (0.35 L cm−2 h−1) with excellent stability. Both experimental data and density functional theory calculations verify that the electron is tend to accumulate at the hetero‐interface, thus accelerating the adsorption of reactant and intermediate and reducing the energy barrier of the conversion of benzyl alcohol to benzoic acid. [ABSTRACT FROM AUTHOR]

Aqueous zinc‐ion batteries (ZIBs) have shown great potential in the fields of wearable devices, consumer electronics, and electric vehicles due to their high level of safety, low cost, and multiple electron transfer. The layered cathode materials of ZIBs hold a stable structure during charge and discharge reactions owing to the ultrafast and straightforward (de)intercalation‐type storage mechanism of Zn2+ ions in their tunable interlayer spacing and their abilities to accommodate other guest ions or molecules. Nevertheless, the challenges of inadequate energy density, dissolution of active materials, uncontrollable byproducts, increased internal pressure, and a large de‐solvation penalty have been deemed an obstacle to the development of ZIBs. In this review, recent strategies on the structure regulation of layered materials for aqueous zinc‐ion energy storage devices are systematically summarized. Finally, critical science challenges and future outlooks are proposed to guide and promote the development of advanced cathode materials for ZIBs. [ABSTRACT FROM AUTHOR]

Developing higher-energy-density and long-lifetime lithium-based batteries is essential for rapid energy delivery and recharging in emerging electric vehicles and grid energy-storage technologies. Anode-free lithium metal batteries (LMBs) possess an advanced cell configuration with only a bare anode metal foil current collector and no other negative electrode material that can maximize the energy density at the battery-pack level. However, capacity fading and operational safety risks caused by the formation of lithium (Li) dendrites impede the practical application of anode-free LMBs. Herein, we evaluated the growth of Li dendrites on an iron (Fe) substrate surface by performing a series of systematic molecular dynamics (MD) simulations based on the embedded-atom method (EAM) force field to investigate the effects of multiple surface morphologies on the Li atomic deposition and Li dendrite self-healing processes. The kinetics of Li dendrite growth on the atomic scale demonstrate that selecting the Fe(111) surface lattice orientation, reducing undesirable surface cracks, and controlling the surface nanogroove structures can be applied to effectively prevent the formation of irreversible Li dendrites on the surface of the Fe collector, resulting in better battery cell cycling. This work indicates that understanding the mechanism of Li growth on metal surfaces to search for an anode current collector that can significantly improve cell cycling stability is crucial for developing new anode-free LMBs. [ABSTRACT FROM AUTHOR]

A new carbon allotrope, cyclo[16]carbon (C16), has recently been successfully synthesized. It is hypothesized to exhibit double antiaromatic properties owing to the 4n π electrons. Theoretical calculations are a feasible method for systematically studying the structures and properties of unstable antiaromatic molecules. The results show that C16 has a planar structure characterized by alternating long and short bonds with D8h, and a strong antiaromatic characteristic originates from the two perpendicular π systems. We performed an extensive comparative analysis of C16 and the aromatic cyclo[18]carbon, C18. This study offers valuable insight into the structural and electronic characteristics of C16 and could inspire innovative applications and avenues for its utilization in various fields. [ABSTRACT FROM AUTHOR]

Purpose The purpose of this study is to determine the level of health equity in relation to cancer incidence. Materials and Methods We used the National Health Insurance (NHI) claims data of the National Health Insurance Service between 2005 and 2022 and annual health insurance and medical aid beneficiaries between 2011 and 2021 to investigate the disparities of cancer incidence. We calculated age-sex standardized cancer incidence rates by cancer and year according to the type of insurance and the trend over time using the annual percentage change. We also compared the hospital type of the first diagnosis by cancer type and year and cancer incidence rates by cancer type and region in 2021 according to the type of insurance. Results The total cancer incidence increased from 255,971 in 2011 to 325,772 cases in 2021. The absolute difference of total cancer incidence rate between the NHI beneficiaries and the medical aid (MA) recipients increased from 510.1 cases per 100,000 population to 536.9 cases per 100,000 population. The odds ratio of total cancer incidence for the MA recipients increased from 1.79 (95% confidence interval [CI], 1.77 to 1.82) to 1.90 (95% CI, 1.88 to 1.93). Disparities in access to hospitals and regional cancer incidence were profound. Conclusion This study examined health inequities in relation to cancer incidence over the last decade. Cancer incidence was higher in the MA recipients, and the gap was widening. We also found that regional differences in cancer incidence still exist and are getting worse. Investigating these disparities between the NHI beneficiaries and the MA recipients is crucial for implementing of public health policies to reduce health inequities. [ABSTRACT FROM AUTHOR]

While microplastic analysis in aquatic systems is rather well standardized, the determination of microplastics in terrestrial samples has been less explored. Here, we review methods for microplastic analysis, with focus on sampling location and design, soil quantity, sampling depth and equipment, and sample handling and preservation. We found that the random sampling design can be used to collect a representative sample. Stainless steel shovels or soil augers were the most common tools for collecting topsoil, from 0 to 30 cm. Deep soil samples, of more than 100 cm depth, can only be obtained using a core drill. The number of soil samples collected in the field depends on the available budget and instruments for microplastic analysis. For example, if a micro-Fourier transform infrared microscope is used for analysis, soil samples as small as 15.0 g per point can be collected. Once the soils are collected, they can be stored in non-plastic containers, e.g., aluminum bags, to reduce contamination. [ABSTRACT FROM AUTHOR]

Recently, global urbanization and industrialization have resulted in excessive groundwater exploitation, and the occurrence and damage of land subsidence to human life and property are increasing accordingly. The present study assessed the impact of tunnel excavation on the groundwater system and potential land subsidence in a Korean metropolitan area. A numerical model was established to predict groundwater level variations with tunnel excavation, and the mechanisms and cases of land subsidence worldwide were reviewed. The established model adequately represented the groundwater system in the study area. The tunnel excavation decreased the groundwater level along the tunnel line, and significant groundwater drawdown primarily occurred up to 6.1 m at locations with high permeability, leading to the temporary development of a large depression cone. The study area has favorable conditions for land subsidence, and curved tunnel excavation may induce ground disturbance, resulting in groundwater inflow and soil loss in the region. In addition, the risk of land subsidence is expected to persist owing to the lag time caused by the creep phenomenon, even though the groundwater level recovers. Efforts to effectively reduce land subsidence damage in urban areas are crucial, requiring measures such as controlling land subsidence occurrence and implementing prevention measures through early recognition, including artificial recharge of groundwater, underground cavity observation with ground penetrating radar, land subsidence observation with a borehole extensometer, and groundwater level monitoring systems. [ABSTRACT FROM AUTHOR]

Background: The COVID-19 pandemic has caused delays and restrictions in providing medical services. In response to the medical surge, countries with social insurance systems provided financial incentives to medical institutions. This study aimed to present the directions for health insurance support by comparing countries in terms of the domains and contents of COVID-19 health insurance support to ensure timely support in case of future pandemics. Methods: An analysis framework was developed to compare health insurance policy interventions for COVID-19 and non-COVID-19 domains, and detailed policy interventions were divided into sub-domains (space, staff, and stuff) for each domain. Data were collected by country from the websites of the Ministry of Health and Social Insurers, Organisation for Economic Co-operation and Development, and European Observatory on Health Systems and Policies and were analyzed using qualitative comparative analysis. Results: The countries provided comprehensive support for both the COVID-19 and non-COVID-19 domains. In the COVID-19 domain, overall support was provided in all three sub-domains. Additional cost support was provided to prevent infection and provide secure facilities to treat confirmed patients. Outpatient services were mainly supported, and an intensive intervention was developed in the staff sub-domain for the non-COVID-19 domain. The point of policy intervention was the surge of the first confirmed case. Continuous revisions were subsequently made. The government provided financial support through health insurance. Conclusions: Regarding where policy support through health insurance should be focused, the workload of medical personnel increased according to the change in the service provision environment due to the pandemic, and the medical service delivery system changed to prevent further infection. Consequently, incentives should be provided to aid the provision of stable services to patients and should be an auxiliary means to implement the national quarantine policy more effectively via a health insurance response system that promptly provides additional financial support in case of future crises. [ABSTRACT FROM AUTHOR]

Land subsidence is the gradual or sudden dropping of the ground surface developed by increasing the total stress. Most studies have discussed the relationship between land subsidence with groundwater level. However, there is a lack of discussion on groundwater environmental changes after occurring land subsidence. This study aimed to evaluate the hydrogeological and water chemistry characteristics of construction sites with land subsidence. Land subsidence in the Yangyang coastal area occurred suddenly on August 3, 2022, when the retaining wall of the construction collapsed. The groundwater level was measured three times, and water samples were collected twice between August 5, 2022, and September 5, 2022, for laboratory analysis. After land subsidence occurred, the average groundwater level was − 19.91 m ground level (GL) on August 9, 2022, and finally decreased to − 19.21 m GL on September 05, 2022. The groundwater levels surrounding the construction site gradually increased for a month. The electrical conductivity value measured at the monitoring wells ranged from 89 to 7800 μS/cm, and four wells exceeded the measurement limit near the groundwater leaked points. The highest mixing ratio of leaked water samples, collected on August 9, 2022, was 27.6%. Furthermore, the fresh groundwater-saltwater interface depth was estimated to be above the construction bottom. Although groundwater levels recovered, the groundwater quality continuously is affected by saltwater. This finding could contribute to understanding the hydrogeological characteristics surrounding construction sites with land subsidence and provide insight into the hydrochemical evolution process during declined groundwater levels in coastal aquifers. [ABSTRACT FROM AUTHOR]

Autism spectrum disorder is considered a vulnerability for many diseases including coronavirus disease 2019. This study investigated trends in coronavirus disease 2019 among children and adolescents with and without autism spectrum disorder and to evaluate whether there are differences in the prevalence, severity, and case fatality rate. We used data from the National Health Insurance Service for all people ⩽19 years of age. Among 9,187,211 children and adolescents ⩽19 years of age, 402,499 (4.4%) were coronavirus disease 2019–positive. Of the total population, 63,054 (0.7%) were diagnosed with autism spectrum disorder, among whom 2557 (4.1%) were coronavirus disease 2019–positive. The coronavirus disease 2019 prevalence was lower among children and adolescents with autism spectrum disorder, with 4055 per 100,000 versus 4383 per 100,000 without autism spectrum disorder (p < 0.001). However, children and adolescents with autism spectrum disorder exhibited a higher proportion of hospitalization (24.8% vs 21.5%) and severe disease (0.2% vs 0.01%) than those without autism spectrum disorder (p < 0.001); the length of hospital stay among inpatients was not different between the two groups (9.5 vs 9.4 days, respectively; p = 0.48). There were six deaths in total, with no deaths among children and adolescents with autism spectrum disorder. The quarantine policies have played a great role in sustaining low prevalence and higher hospitalization rates among children and adolescents with autism spectrum disorder. It is more difficult to prevent coronavirus disease 2019 in children and adolescents with autism spectrum disorder, as they have trouble communicating and adjusting to their new daily lives like wearing masks and social distancing. However, there have not been many studies that focused on coronavirus disease 2019 among children and adolescents with autism spectrum disorder. We included all Korean citizens under the age of 19 as our study subjects. Among them, we found out the prevalence, severity, and case fatality of coronavirus disease 2019 in children and adolescents with and without autism spectrum disorder. The prevalence of coronavirus disease 2019 among children and adolescents with autism spectrum disorder was lower than that of those without autism spectrum disorder. For severity, children and adolescents with autism spectrum disorder were more likely to enter severe stages of disease and had higher hospitalization rates than those without autism spectrum disorder. There were no deaths among children and adolescents with autism spectrum disorder, while a few died among children and adolescents without autism spectrum disorder. However, due to the small number of deaths, it was difficult to determine whether there was a link between autism spectrum disorder and coronavirus disease 2019 deaths. We found that the appropriate quarantine policies have played a great role in sustaining overall low prevalence and higher hospitalization rates among children and adolescents with autism spectrum disorder than those without autism spectrum disorder. Furthermore, because Korea has fewer schools and facilities (i.e. personal care, social training, and skilled nursing facility) for children and adolescents with autism spectrum disorder than other countries, those with autism spectrum disorder have fewer social contacts than even before the COVID-19 pandemic. [ABSTRACT FROM AUTHOR]

MoS2 has attracted intense interest in many applications. Natural MoS2 and field-effect transistors made of it generally exhibit n-type characteristics, but its origin is unknown. Herein, we show that C is the origin of the universal n-type doping of natural MoS2. Photoemission spectroscopies reveal that while many MoS2 samples with C detected are n-type, some without C exhibit p-type characteristics. The C-free, p-type MoS2 changes to n-type over time with the concurrent appearance of C that is out-diffused from bulk, indicating that C induces the n-type doping. The C-origin is verified by C-deposition and supported by theoretical calculations. This carbon appears as nanometer-scale defects frequently observed in scanning tunneling microscopy. In addition, we propose, based on the calculations, that S vacancies are responsible for the p-type characteristics, which contrasts with the widespread belief. This work provides new perspectives on MoS2 doping and presents a new direction for fabricating reliable MoS2 devices. [ABSTRACT FROM AUTHOR]

The skyrocketing single-plastic demand during the coronavirus disease 2019 (COVID-19) pandemic proved the limitation of top-down environmental policies in accomplishing sustainable consumption and waste management. Nevertheless, 'smart consumers' can make smart choices for sustainable development. However, a review of the South Korean environmental education curriculum reveals that the current structure heavily leans towards the elementary level and does not enlighten the public on 'what' and 'how' to live sustainably. This study uses a quick survey to suggest that the effectiveness of environmental education may be enhanced if: (1) guidance on how to live with the natural environment in harmony for collective cooperation towards resilient and sustainable community building is incorporated with a clear purpose, (2) environment-friendly culture-building activities are enforced to institutionalise a new paradigm of sustainability to replace today's consumerism, and (3) contents are updated regularly to include Earth and environmental science knowledge in the state of art. [ABSTRACT FROM AUTHOR]

The sole situation of semi-crystalline structure induced single performance remarkably limits the green cryogels in the application of soft devices due to uncontrolled freezing field. Here, a facile strategy for achieving multifunctionality of cryogels is proposed using total amorphization of polymer. Through precisely lowering the freezing point of precursor solutions with an antifreezing salt, the suppressed growth of ice is achieved, creating an unusually weak and homogenous aggregation of polymer chains upon freezing, thereby realizing the tunable amorphization of polymer and the coexistence of free and hydrogen bonding hydroxyl groups. Such multi-scale microstructures trigger the integrated properties of tissue-like ultrasoftness (Young's modulus <10 kPa) yet stretchability, high transparency (~92%), self-adhesion, and instantaneous self-healing (<0.3 s) for cryogels, along with superior ionic-conductivity, antifreezing (−58 °C) and water-retention abilities, pushing the development of skin-like cryogel electronics. These concepts open an attractive branch for cryogels that adopt regulated crystallization behavior for on-demand functionalities. Green cryogels are highly desirable for soft devices but often formed as crystalline-crosslinked networks due to lack of control of the freezing process. Here, the authors demonstrate a strategy to obtain multifunctional cryogels by total amorphization of the polymer using anti-freeze salts to lower the freezing point of the precursor solution. [ABSTRACT FROM AUTHOR]

We previously found that methylmercury induces expression of oncostatin M (OSM), which is released extracellularly and binds to tumor necrosis factor receptor 3 (TNFR3), possibly enhancing its own toxicity. However, the mechanism by which methylmercury causes OSM to bind to TNFR3 rather than to its known receptors, OSM receptor and LIFR, is unknown. In this study, we aimed to elucidate the effect of methylmercury modification of cysteine residues in OSM on binding to TNFR3. Immunostaining of TNFR3-V5-expressing cells suggested that methylmercury promoted binding of OSM to TNFR3 on the cell membrane. In an in vitro binding assay, OSM directly bound to the extracellular domain of TNFR3, and this binding was promoted by methylmercury. Additionally, the formation of a disulfide bond in the OSM molecule was essential for the binding of both proteins, and LC/MS analysis revealed that methylmercury directly modified the 105th cysteine residue (Cys105) in OSM. Next, mutant OSM, in which Cys105 was replaced by serine or methionine, increased the binding to TNFR3, and a similar effect was observed in immunoprecipitation using cultured cells. Furthermore, cell proliferation was inhibited by treatment with Cys105 mutant OSMs compared with wildtype OSM, and this effect was cancelled by TNFR3 knockdown. In conclusion, we revealed a novel mechanism of methylmercury toxicity, in which methylmercury directly modifies Cys105 in OSM, thereby inhibiting cell proliferation via promoting binding to TNFR3. This indicates a chemical disruption in the interaction between the ligand and the receptor is a part of methylmercury toxicity. [ABSTRACT FROM AUTHOR]

Cadmium (Cd) is an environmental pollutant that damages various tissues. Cd may cause a depletion of iron stores and subsequently an iron deficiency state in the liver. However, the molecular mechanism of decreased iron accumulation in the liver induced by long-term exposure to Cd is unknown. In this study, we investigated the hepatic accumulation of iron and the proximal duodenal expression of the genes involved in iron transport using mice chronically exposed to Cd. Five-week-old female C57BL/6J mice were fed a diet containing 300 ppm Cd for 12, 15, 19 and 21 months. The iron concentration in the liver was markedly decreased by Cd. Among iron-transport-related genes in the proximal duodenum, the gene expression of HCP1 and Cybrd1 was significantly decreased by Cd. HCP1 is an influx transporter of heme iron. Cybrd1 is a reductase that allows non-heme iron to enter cells. The expression of iron-transport-related genes on the duodenal basolateral membrane side was hardly altered by Cd. These results suggest that long-term exposure to Cd suppresses the expression of HCP1 and Cybrd1 in the proximal duodenum, resulting in reduced iron absorption and iron accumulation in the liver. [ABSTRACT FROM AUTHOR]

Risk perception research, targeting the general public, necessitates the study of the multi-faceted aspects of perceived risk through a holistic approach. This study aimed to investigate the association between the two dimensions of risk perception of COVID-19, i.e., risk as a feeling and analysis, trust in the current government, political ideologies, and socio-demographic factors in South Korea. This study used a year-long repeated cross-sectional design, in which a national sample (n = 23,018) participated in 23 consecutive telephone surveys from February 2020 to February 2021. Most factors differed in the magnitude and direction of their relationships with the two dimensions of risk perception. However, trust in the current government, alone, delineated an association in the same direction for both dimensions, i.e., those with a lower level of trust exhibited higher levels of cognitive and affective risk perception. Although these results did not change significantly during the one-year observation period, they are related to the political interpretation of risk. This study revealed that affective and cognitive risk perceptions addressed different dimensions of risk perception. These findings could help governments and health authorities better understand the nature and mechanisms of public risk perception when implementing countermeasures and policies in response to the COVID-19 pandemic and other public health emergencies. [ABSTRACT FROM AUTHOR]

Biofouling is a significant means for introducing non-indigenous marine species internationally, which can alter habitats and disturb marine ecosystems. This study estimated the flux of ships' wetted surface area (WSA) to Korea in 2020 to assess the risks of biological invasion via biofouling on ships' hulls. The annual total WSA flux entering Korea was estimated to be 418.26 km2, with short-stay vessels (<3 weeks) contributing to 99.7% of the total WSA flux. Busan and Ulsan ports were identified as the main sources of high-risk flux, with container ships being a major vector in Busan and tankers in Ulsan. Gwangyang port had the third-highest total WSA flux, with nearly half of the flux driven from coastwise voyages, making it particularly vulnerable to the spread of hull fouling organisms. These findings could help enhance the management and inspection of hull fouling organisms in Korea. [ABSTRACT FROM AUTHOR]

Soil microplastic (MP) contamination through plastic mulch and greenhouse soils is a global concern. However, whether plastic mulch contaminates the soil to a greater or lesser extent than the contamination caused by building greenhouses with MPs has not been documented. This study is the first to examine and compare the abundance and distribution of MPs in greenhouses and mulched soils of Korean agriculture field to obtain the polymer types and sizes of MPs present. The MP abundances in the greenhouse and mulched soils ranged from 50 to 379 and 158 to 943 particles kg− 1, respectively, with an average abundance of 221.4 and 356.8 particles kg− 1. No significant differences (p > 0.05) were observed in soil MP contamination between the greenhouse and mulching sites. At both sites, fragments (91%) were the predominant MP shape. MPs with a size < 300 μm were dominant, covering 99.57% of the mulch site and 99.69% of the greenhouse. Six MP polymers in the greenhouse and mulching sites: polypropylene, polyethylene, polyethylene terephthalate, polyvinyl chloride, polyethylene amide, and polymethyl methacrylate were identified. The soil MP contaminants in greenhouses and mulch sites in the Haean Basin have originated from the use of plastic films, and ropes. The first-hand data established by this study showed the same degree of MP contamination in mulch and greenhouse soils, which provides important background information on MP characteristics to understand the environmental behavior and ecological effects of MPs in soil systematically and comprehensively. [ABSTRACT FROM AUTHOR]

Engineering excitation wavelength of photosensitizers (PSs) for enhanced reactive oxygen species (ROS) generation has inspired new windows for opportunities, enabling investigation of previously impracticable biomedical and photocatalytic applications. However, controlling the wavelength corresponding to operating conditions remains challenging while maintaining high ROS generation. To address this challenge, we implement a wavelength-engineerable imidazolium-based porous organic photocatalytic ROS generation system (KUP system) via a cost-effective one-pot reaction. Remarkably, the optimal wavelength for maximum performance can be tuned by modifying the linker, generating ROS despite the absence of metal ions and covalently attached heavy atoms. We demonstrate that protonated polymerization exclusively enables photosensitization and closely interacts with oxygen related to the efficiency of photosensitizing. Furthermore, superior tumor eradication and biocompatibility of the KUP system were confirmed through bioassays. Overall, the results document an unprecedented polymerization method capable of engineering wavelength, providing a potential basis for designing nanoscale photosensitizers in various ROS-utilizing applications. Engineering excitation wavelength of photosensitizers allows to enhanced reactive oxygen species but controlling the wavelength corresponding to operating conditions remains challenging. Here, the authors implement a wavelength-engineerable imidazolium-based porous organic polymer and demonstrate tuning of the optimal wavelength for maximum performance by modifying the linker system. [ABSTRACT FROM AUTHOR]

Although layered double hydroxides (LDHs) are extensively investigated for oxygen electrocatalysis, their development is hampered by their limited active sites and sluggish reaction kinetics. Here, sulfur mismatch substitution of NiFe–LDH (S–LDH) is demonstrated, which are in‐situ deposited on nitrogen‐doped graphene (S–LDH/NG). This atomic‐level sulfur incorporation leads to the construction of the tailored topological microstructure and the modulated electronic structure for the improved catalytic activity and durability of bifunctional electrocatalysts. The combined computational and experimental results clarify that the electron transfer between the sulfur anion and Fe3+ generates the high‐valence Fe4+ species, while the mismatch substitution of the sulfur anion induces the metallic conductivity, an increased carrier density, and the reduced reaction barrier. Consequently, the as‐fabricated Zn–air battery achieves a high power density of 165 mW cm‐2, a large energy density of 772 Wh kgZn‐1 at 5 mA cm‐2, and long cycle stability for 120 h, demonstrating its real‐life operation. [ABSTRACT FROM AUTHOR]

A new stable transition-metal trihydride (ScH3) molecular nanowire was recently reported by Li et al. [J. Am. Chem. Soc. 139, 6290–6293 (2017)]. Of the two typical structures (T–ScH3 and O–ScH3), T–ScH3 is more stable than O–ScH3. However, the reason why O–ScH3 is less stable than T–ScH3 was not known. Using Perdew–Burke–Ernzerhof (PBE), PBE+U, SCAN, and HSE06, as well as crystal orbital Hamilton populations (COHPs), we investigate the orbital-projected band structures and chemical bonding of T–ScH3 and O–ScH3. It is found that the energies calculated by PBE, SCAN, and HSE06 indeed reveal that T–ScH3 is more stable than O–ScH3, and there is no occupied antibonding state at the Fermi level of the COHP curves of T–ScH3, supporting the stable Sc–H bonding of T–ScH3. To the contrary, the Sc–H bonding of O–ScH3 is unstable because there exist occupied antibonding states at the Fermi level of the COHP curves of O–ScH3. We found that the results of PBE+U are consistent with those of PBE, SCAN, and HSE06 in the case of U < Uc. However, when U > Uc, the results of PBE+U are opposite to those of PBE, SCAN, and HSE06. [ABSTRACT FROM AUTHOR]

Analogous to conventional carbon nanotubes, single-walled, chiral, γ-graphyne nanotubes (C-γGyNTs) are modeled based on the synthesized 2D γ-graphyne motif, and their electronic properties are investigated via density-functional tight-binding calculations for the first time. The resulting γGyNTs are predicted to be excellent semiconductors with moderate bandgaps ranging from 1.291 eV to 1.928 eV. In addition, the bandgaps of zigzag γGyNTs and armchair γGyNTs show damped oscillatory behaviour, while those of C-γGyNTs do not show any chirality- or diameter-dependent oscillatory behaviour. Interestingly, it is revealed that the (2a, m)-γGyNTs, where a is a positive integer, have nearly identical bandgap values, which provides a fresh method of bandgap manipulation for semiconductor devices that has not yet been reported. [ABSTRACT FROM AUTHOR]

Targeting the signaling pathway of the Vascular endothelial growth factor receptor-2 is a promising approach that has drawn attention in the quest to develop novel anti-cancer drugs and cardiovascular disease treatments. We construct a screening pipeline using machine learning classification integrated with similarity checks of approved drugs to find new inhibitors. The statistical metrics reveal that the random forest approach has slightly better performance. By further similarity screening against several approved drugs, two candidates are selected. Analysis of absorption, distribution, metabolism, excretion, and toxicity, along with molecular docking and dynamics are performed for the two candidates with regorafenib as a reference. The binding energies of molecule1, molecule2, and regorafenib are − 89.1, − 95.3, and − 87.4 (kJ/mol), respectively which suggest candidate compounds have strong binding to the target. Meanwhile, the median lethal dose and maximum tolerated dose for regorafenib, molecule1, and molecule2 are predicted to be 800, 1600, and 393 mg/kg, and 0.257, 0.527, and 0.428 log mg/kg/day, respectively. Also, the inhibitory activity of these compounds is predicted to be 7.23 and 7.31, which is comparable with the activity of pazopanib and sorafenib drugs. In light of these findings, the two compounds could be further investigated as potential candidates for anti-angiogenesis therapy. [ABSTRACT FROM AUTHOR]

Background: South Korea has utilized its National Health Insurance (NHI) system to adjust the medical fees payable for healthcare services, to financially support the frontline healthcare providers combating COVID-19. This study evaluated the composition of such adjustments to the medical fees—made to secure resource surge capacity against the pandemic—in South Korea. Methods: Descriptive statistics and schematization were employed to analyze 3,612,640 COVID-19-related NHI claims from January 1, 2020, to June 30, 2021. COVID-19 suspected and confirmed cases were evaluated based on the proportion of fees adjustment, classified into space, staff, or stuff (3S) using diagnosis codes. The proportion of fees adjustment was investigated in terms of the healthcare expenditure, number of patients, and number of healthcare services covered. Findings: First, in terms of cost, medical fee adjustments covered over 96% of the total costs arising from the increased demand for testing (stuff) and isolated spaces among patients suspected of having COVID-19. Second, medical fees were adjusted to cover over 80% of the cost attributable to COVID-19 confirmed cases, in relation to isolated spaces and medical staff support. Third, the adjustment of less than 10% of the various types of medical fees, if selected strategically, can effectively induce a surge in resource capacity. Interpretation: South Korea has improved its existing surge capacity by adjusting the medical fees payable through NHI to healthcare providers. Particularly, through the provider payment system of fee-for-service, the Korean government could prevent the spread of infection and protect the medical staff assigned to respond to COVID-19. However, additional studies on alternative payment systems are needed to control costs while maintaining an effective pandemic response system in the face of the prolonged COVID-19 outbreak. [ABSTRACT FROM AUTHOR]

The bean bug Riptortus pedestris causes major damage to soybean and has become a serious problem due to its high resistance to insecticides. To address this problem, this study aimed to select the most effective entomopathogenic fungi for the control of R. pedestris. Selection was performed through the evaluation of virulence, thermotolerance, and UV‐B tolerance of fungal isolates against R. pedestris and conidial production on grain medium. The pathogenicity of 30 Beauveria bassiana isolates and 30 Metarhizium anisopliae isolates was evaluated, and pathogenicity was confirmed in all but 3 isolates of B. bassiana. Among the 57 isolates, 11 exhibited high virulence. Of these 11 isolates, B. bassiana JB13G1W1 and M. anisopliae CB6T1G1 and JB12R3G1 showed the highest virulence of more than 80%. The conidial production of all fungal isolates in millet grain medium was good, ranging from 108 to 109 conidia/g. The UV‐B tolerance and thermotolerance of the 57 isolates varied according to the isolate, and those of M. anisopliae isolates were slightly higher than those of B. bassiana. As a result of comparative evaluation of the virulence, conidial production, thermotolerance, and UV‐B tolerance of fungal isolates, B. bassiana JB13G1W1 and M. anisopliae CB6T1G1 and JB12R3G1 were selected as excellent fungal isolates for the control of R. pedestris. Among them, B. bassiana JB13G1W1 showed the highest virulence, with LC50 and LT50 values of 7.86 × 105 conidia/mL and 5.24 days at 108 conidia/mL, respectively. The most effective growth stage to control R. pedestris with B. bassiana JB13G1W1 was 2nd‐instar nymphs. [ABSTRACT FROM AUTHOR]

The oxidation degradation by unsaturated metal atoms or dangling bonds at MXene edges and defects severely hinders the practical application of MXene. Herein, a passivation scheme for Ti3C2Tx MXene is demonstrated by utilizing a sulfhydryl‐containing molecule, β‐mercaptoethanol (BME), which can significantly suppress the Ti3C2Tx oxidation in various environments, including long‐term storage of Ti3C2Tx aqueous dispersions (2 m), single‐layer Ti3C2Tx‐based devices in humid air (2 m), and high‐temperature environment (12 h). Notably, the nonionic BME does not cause aggregation but maintains the 2D morphology of Ti3C2Tx. A comprehensive investigation of the protection mechanism through density functional theory (DFT) calculations and experimental characterizations reveals that BME is adsorbed especially at the edges and surface defects of MXene (binding energy −1.70 and −1.05 eV), where the degradation starts. Further, the electron‐donating effect of sulfhydryl groups tunes the work function of Ti3C2Tx from 4.70 to 4.39 eV, resulting in improved carrier‐transport performances in MoS2 field‐effect transistors owing to band alignment, where BME–Ti3C2Tx serves as the source electrode. The described methodology can largely contribute to the ultralong service life of 2D Ti3C2Tx without affecting its excellent properties, thereby promoting the practical application of this emerging material. [ABSTRACT FROM AUTHOR]

Purpose: Soil is a thin coating of matter that covers the earth's surface, formed through the process of rock weathering. It is a natural filter for impurities in groundwater and is very important to human health. Recently, some studies from around the world have confirmed that the presence of microplastics in soil is increasing. However, most of these studies only examined the impacts of soil microplastic contamination one or two soil health indicators, rather than study all three soil health indicators at once. Methods: In this review, we selected papers published internationally in the past decade and examined the trend of the effects of soil microplastic contamination on all three soil health indicators. Results and discussion: Soil microplastic contamination resulted in either an increase or decrease in the trend of the effects on physicochemical and biological soil properties. In other cases, microplastic contaminants do not affect soil properties. The alteration of soil health properties by microplastics was associated with a couple of reasons such as microplastic concentrations and types, changes in soil mechanics and microorganisms. Conclusions: The current impact and severity of soil microplastic contamination on soil health properties are expected to persist for a long time, especially with increasing global plastic production. Therefore, more research is required to continuously assess the impact of microplastic contamination on other indicators of soil health that has not been studied previously. [ABSTRACT FROM AUTHOR]

Monitoring early-stage β-amyloid (Aβ) dimerization is a formidable challenge for understanding neurological diseases. We compared β-sheet formation and histidine site-specific two-dimensional infrared (2D IR) spectroscopic signatures of Aβ dimers with different histidine states (δ; Nδ1–H, ε; Nε2–H, or π; both protonated). Molecular dynamics (MD) simulations revealed that β-sheet formation is favored for the δδδ:δδδ and πππ:πππ tautomeric isomers showing strong couplings and frequent contacts between the central hydrophobic core and C-terminus compared with the εεε:εεε isomer. Characteristic blue-shifts in the 2D IR central bands were observed upon monomer-dimer transformation. The εεε:εεε dimer exhibited larger frequency shifts than δδδ:δδδ and πππ:πππ implying that the red-shift may have a correlation with Nδ1–H(δ) protonation. Our results support the tautomerization/protonation hypothesis that attributes Aβ misfolding to histidine tautomers as a possible primary initiator for Aβ aggregation and facilitates the application of histidine site-specific 2D IR spectroscopy for studying early-stage Aβ self-assembly. [ABSTRACT FROM AUTHOR]

Cadmium (Cd) is a toxic heavy metal that is widely present in the environment. Renal proximal tubule disorder is the main symptom of Cd chronic poisoning. Our previous study demonstrated that Cd inhibits the total activities of peroxisome proliferator-activated receptor (PPAR) transcription factors in human and rat proximal tubular cells. In this study, we investigated the involvement of PPAR in Cd renal toxicity using the HK-2 human proximal tubular cell line. Among PPAR isoform genes, only PPARD knockdown significantly showed resistance to Cd toxicity in HK-2 cells. The transcriptional activity of PPARδ was decreased not only by PPARD knockdown but also by Cd treatment. DNA microarray analysis showed that PPARD knockdown changed the expression of apoptosis-related genes in HK-2 cells. PPARD knockdown decreased apoptosis signals and caspase-3 activity induced by Cd treatment. PPARD knockdown did not affect the intracellular Cd level after Cd treatment. These results suggest that PPARδ plays a critical role in the modification of susceptibility to Cd renal toxicity and that the apoptosis pathway may be involved in PPARδ-related Cd toxicity. [ABSTRACT FROM AUTHOR]

Compared to the p–n junction photovoltaic effect, the bulk photovoltaic effect is a potential way to overcome the external limitations of solar energy conversion. It is challenging to find new materials with a bulk photovoltaic effect. In this article, using first-principles calculations and the maximum local Wannier function, we investigated the bulk photovoltaic effect in GaNGeC quaternary compound semiconductors with six different crystal structures (S-1, S-2, S-3, S-4, S-5, and S-6 for short). These semiconductors showed a large effective three-dimensional shift current conductivity, where the maximum absolute value of the shift current conductivity ranges from 10 μA V−2 to 425 μA V−2, indicating that they are promising candidates for photoelectric conversion applications. Furthermore, the electron localization function, difference charge density, and atomic configurations as well as Löwdin population analysis revealed that dimerization of the GaN layer and the GeC layer in S-5 and S-6 induces delocalization of electrons. This delocalization of electrons enhances their shift current conductivities, which provides valuable insight for further design and development of new photovoltaic materials. [ABSTRACT FROM AUTHOR]

In the Republic of Korea, Haean basin is the largest agricultural area in Soyang watershed which is drinking water source for more than 20 million people residing in Seoul metropolis. It is important to investigate any factor affecting the stream or groundwater quality, especially nitrate () concentration in Haean basin which can affect drinking water quality of Soyang watershed. For this purpose, multiple environmental tracers were studied, including major ions and stable isotopes of water (δ2H and δ18O). Stream and groundwater samples were collected from six predominant agricultural land uses located at different elevation points in the study area. Fields with high fertilizer amounts at intermediate to low elevation using flood irrigation method, had contaminated water. Mixing model of chloride (Cl−) and δ18O indicated groundwater recharge from precipitation and lateral inflow from fields at intermediate to low elevation, regarding solute inputs. Another mixing model and δ18O defined the existence of lateral inflow of agricultural water in fields at low elevation. The highest water contamination was found in ginseng fields located at high, intermediate, and low elevation, for (68.79 mg/L), exceeding the World Health Organization standard of 50 mg/L in groundwater. This explains that anthropogenic agricultural practices (high fertilizer amounts and flood irrigation) through precipitation and lateral inflow of agricultural water recharge processes, are the major source of groundwater contamination in Haean basin. After anthropogenic inputs, elevation complexity has played a role in spatial heterogeneity of in stream and groundwater. Findings of this study presents a need to focus on ginseng fields and their agricultural practices to maintain stream and groundwater quality of nearby aquifer. [ABSTRACT FROM AUTHOR]

Sodium-ion batteries (SIBs) are promising candidates for the replacement of lithium-ion batteries (LIBs) because of sodium's abundant reserves and the lower cost of sodium compared to lithium. This is a topic of interest for developing novel anodes with high storage capacity. Owing to their low cost, high stability, and conductivity, carbon-based materials have been studied extensively. However, sp2-C based carbon materials have low-rate capacities. Intensive density functional theory calculations have been implemented to explore the applicability of α, β, and γ graphyne nanotubes (αGyNTs, βGyNTs, and γGyNTs, respectively) as SIB anodes. Results suggest that (3, 0)-αGyNT, (2, 2)-βGyNT, and (4, 0)-γGyNT have, respectively, maximum Na storage capacities of 1535, 1302, and 1001 mAh/g, which exceeds the largest reported value of carbon materials (N-doped graphene foams with 852.6 mAh/g capacity). It was determined that αGyNTs have the largest storage capacity of the three types because they possess the largest specific surface area. Moreover, the larger pores of αGyNTs and βGyNTs allow easier diffusion and penetration of Na atoms compared to those of γGyNTs, which could result in better rate capacity. [ABSTRACT FROM AUTHOR]

Geothermal wells with depths of 4.3 and 4.1 km were drilled into an enhanced geothermal system (EGS) in Pohang, Republic of Korea. After five times of hydraulic fracturing, the groundwater level of the geothermal wells decreased after a Mw 5.5 earthquake in Pohang. The objective of this study was to monitor the groundwater level and temperature and determine the hydrogeological and hydrochemistry of two geothermal wells (PX-1 and PX-2) and one monitoring well (EXP-1) at the EGS site. The hydrochemical data of the EGS wells was also compared with the groundwater characteristics of eight wells at the National Groundwater Monitoring Station (NGMS). First, groundwater samples were collected from a depth of approximately 700 m, and an automatic water level recorder was used to monitor changes in the groundwater level and temperature for two years at the EGS site. Second, groundwater level and temperature data in the NGMS wells were collected from the National Groundwater Information Center's website and annual report on groundwater monitoring for comparisons with the EGS site. The results showed that the rate of groundwater increase was in the order PX-2, PX-1, and EXP-1, and the temperature decrease was the fastest in PX-1 and similar between PX-2 and EXP-1. The eight wells in the NGMS showed only temporary changes. The groundwater in the EGS is the Na-Cl type, but that in the NGMS is a mixture of the Ca-HCO3 and Na-HCO3 type. The EGS site has not yet recovered from the earthquake. [ABSTRACT FROM AUTHOR]

There is growing evidence that the global meteorological cycle, on which most countries depend for water security, is deviating from traditional patterns due to climate change. The global response to this has been to adopt more integrated water resource management (IWRM) and adaptive management (AM) approaches, but the question of 'how' remains largely unanswered. This is because 'one size fits all' no longer applies, as IWRM and AM denote flexible, situation-tailored, and area-specific management systems. Understanding how water policy in a region or country has historically evolved and sometimes failed, offers a good starting point to shed light on the next step or 'how next'; however, this aspect remains underexplored. This study focuses on South Korea, one of the medium-high water stress countries affected by climate change. For a structural and theoretical analysis, the Hall's theory of paradigmatic policy change was applied, which revealed that South Korea is currently in the 'contestation' stage following the 'fragmented authority' stage due to failures in the 'policy experiment' stage. The analysis identified continued administrative rigidity and a construction-centric culture as the main causes of the failure of transition attempts made during 1994–2013. Hence, to answer the 'how next' question, this study proposes that the IWRM and AM be institutionalised in South Korea through the educational system at all levels, by enhancing the learning process and cultural adoption. Without garnering general support, the structural reforms of 2018–2020 can be overturned easily if the next government endorses traditional values. [ABSTRACT FROM AUTHOR]

Single‐atom catalysts (SACs) exhibit intriguing performance in electrocatalysis owing to their maximized atom utilizations and unique electronic structures, but effective anchoring metal atoms with defined coordination structure on hierarchical integrated electrode remain a challenge. Herein, a fast and facial flame‐assisted strategy is developed to construct oxygen‐coordinated SACs on integrated carbon nanotube (CNT) arrays with promising applications in electrocatalysis. Density functional theory calculations show that oxygen in carbon substrate imparts homogeneous sites for the efficient anchoring of metal atoms, thereby enabling SACs to disperse uniformly and firmly and thus bringing optimized activities. Moreover, the integrated CNT array with abundant oxygen‐containing groups is constructed and has been used as an efficient matrix for anchoring metal atoms (CNT‐O@M) via a flame‐assisted method. The as‐prepared CNT‐O@M (M = Co and Pt as typical examples) shows excellent activities in electrocatalytic oxygen reduction reaction and hydrogen evolution reaction with utilization of active site as high as 75.7%, which is superior to the reported SACs. Particularly, the performance of CNT‐O@M can maintain stably under various harsh conditions, showing a promising prospect in the long‐time applications. The methodology and concept proposed in this work could be extended to the synthesis of a variety of integrated SACs for efficient electrocatalysis. [ABSTRACT FROM AUTHOR]

Plastic particles of less than 5 mm size, referred as microplastics, have recently become a major environmental issue. While microplastics are well known in marine and lake systems, there have been less investigations in soils and groundwater. Here we review the origin, shape, impact, and mitigation strategies of soil and groundwater microplastics. We found that littering is the main origin of microplastics in global topsoils, while greenhouses are the main source of microplastics in South Korea. Fibers and pellets are dominant microplastic shapes in soil and groundwater. Microplastic contamination of soil and groundwater is detrimental to human health, plants, nematodes, earthworms, and soil properties. Remediation methods include pyrolysis, replacing plastics by biodegradable plastics, plastic filtration, and subsequent chemical or biological degradation. [ABSTRACT FROM AUTHOR]

The intrinsic origin of amyloid aggregation has been pursued as a new pathogenesis for Alzheimer's disease (AD). The aggregation mechanisms influenced by histidine tautomerism were previously investigated in Aβ40 and Aβ42 monomers. In the present study, we focus on the structural properties of Aβ40 heterodimer under the influence of histidine. The results of molecular dynamics simulation detected different aggregation trends were detected in different heterodimers formed by the εεε isomer and other isomers. In the (εεε:δδδ) dimer, the highest β‐sheet content was obtained in the δδδ chain, which is in agreement with our previous studies that δδδ monomer is the most easily formed β‐sheet secondary structure in the monomer. Further analysis confirmed that (εεε:δδδ) dimers more easily aggregate into fibrils in comparison with other heterodimers. This research will help in understanding the tautomeric effect on Aβ heterodimers, thereby helping to figure out the pathogenesis of AD. [ABSTRACT FROM AUTHOR]

Precise control of the local electronic structure and properties of electrocatalysts is important for enhancing the multifunctionality and durability of electrocatalysts and for correlating the structure/chemistry with the catalytic properties. Herein, we report electronically coupled metallic hybrids of NiFe layered double hydroxide nanosheet/Ti3C2 MXene quantum dots deposited on a nitrogen‐doped graphene surface (LDH/MQD/NG) for high‐performance flexible Zn–air batteries (ZABs). As verified from the Mott–Schottky and Nyquist plots, as well as spectroscopic, electrochemical, and computational analyses, the electronic and chemical coupling of LDH/MQD/NG modulates the local electronic and surface structure of the active LDH to provide metallic conductivity and abundant active sites, leading to significantly improved bifunctional activity and electrocatalytic kinetics. The rechargeable ZABs with LDH/MQD/NG hybrids are superior to the previous LDH‐based ZABs, demonstrating a high power density (113.8 mW cm−2) and excellent cycle stability (150 h at 5 mA cm−2). Moreover, the corresponding quasi solid‐state ZABs are completely flexible and practical, affording a high power density of 57.6 mW cm−2 even in the bent state, and in real‐life operation of tandem cells for powering various electronic devices. [ABSTRACT FROM AUTHOR]

Electroluminescence efficiency and operating stability of solution‐processed perovskite light‐emitting diodes (PeLEDs) are limited by luminescence quenching induced by indium or tin released from indium tin oxide (ITO) electrode upon deposition of highly acidic conventional hole injection layer (HIL) (i.e., poly(3,4‐ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS)) and inefficient hole injection into perovskite emitting layer. Here, a synergistic molecular strategy to develop a neutralized gradient HIL, which possesses low acidity and high work function (WF) simultaneously, is proposed. First, it is shown that aniline with relatively low basicity and dipole moment efficiently neutralizes HIL while maintaining its original confirmation and high WF. Both acidity‐neutralizing aniline and WF‐modifying agent (perfluorinated ionomer) are incorporated into PEDOT:PSS to achieve high pH ≈ 6 and WF > 5.8 eV, which suppresses etching of underlying ITO and luminescence quenching while maintaining efficient hole injection into perovskite emitting layer. With this synergetic molecular engineering, high current efficiency = 52.55 cd A−1 with extended operating lifetime is achieved in PeLEDs that use colloidal formamidinium lead bromide nanoparticle films. This result provides a simple and efficient way to develop efficient and stable PeLEDs in industrial displays and solid‐state lighting. [ABSTRACT FROM AUTHOR]

Efforts to reduce the toxic effects of microplastics (MPs) on the environment have increased globally in recent years. However, the existing models used for the simulation of contaminant transport in groundwater are meant for dissolved substances, which is not suitable for studying MPs. Therefore, in this study, the transport of MPs in a saturated porous medium was modeled by establishing governing equations. Simulations were performed using the finite element method to examine the effects of the parameters of the governing equations on the transport of MPs. The results suggest that it is necessary to reduce the diffusivity of MPs and increase the water flow velocity, porosity, and first-order attachment coefficient to effectively contain this environmental hazard. From the simulation results, it can be derived that a combination of low diffusivity, fast water flow velocity, and high soil porosity may reduce the amount of MPs that are leaked into groundwater environments. The modeling and simulations performed in this study provide a clear understanding of the transport phenomena of MPs with applications in combating water pollution. [ABSTRACT FROM AUTHOR]

Monoclinic scheelite bismuth vanadate is an efficient photocatalyst for water splitting. In this paper, we perform DFT + U calculations to investigate the structural, electronic, and optical properties, water adsorption and the oxygen evolution reaction processes on BiVO4 (001) and BiVO4 (110) surfaces in acidic medium both in the gas and solution (water) phases. The structural, electronic, optical, and water adsorption properties reveal that BiVO4 (001) surface is energetically more stable than BiVO4 (110) surface in vacuum. On other hand, the water oxidation mechanisms reveal that BiVO4 (110) surface in water and in strained form in vacuum is energetically more stable than BiVO4 (001) surface in water and in strained form in vacuum both U = 0 and 2.1 V. The free energy of adsorption for all systems at U = 2.1 V reduce about 2 times than that at U = 0 V. Such analyzes provide important insights into the role of different facets on BiVO4 surface for photocatalytic reactions. [ABSTRACT FROM AUTHOR]

Density functional theory calculations have been performed to study the adsorption behavior of ionic liquids (ILs) on 15th group nanosheets including phosphorene (BP), arsenene (As), and antimonene (Sb). Three ILs based on 1‐ethyl‐3‐methylimidazolium ([EMIM]+), tetramethylammonium ([TMA]+), and N‐methylpyridinium ([MPI]+) cations paired with tetrafluoroborate ([BF4]−) anion were selected as adsorbates on different 2D nanosheets to explore the interfacial behavior. The calculated structural, energy, charge transfer, and electronic properties of the adsorption systems for ILs/nanosheets exhibit combination by non‐covalent interaction. Adsorption of ILs induces a very small reduction of band gap for BP, As, and Sb nanosheets, and the electronic properties of nanosheets are nearly unchanged. These results increase understanding of the experimental mechanism for IL dispersion 2D materials and suggest that ILs can be used to functionalize elemental 15th group nanosheets for further applications in various fields. [ABSTRACT FROM AUTHOR]