Search

Using a first-principles approach, the adsorption characteristics of CO and HF on a CuCl monolayer (ML) are studied with Grimme-scheme DFT-D2 for accurate description of the long-range (van der Waals) interactions. According to our study, CO gas molecules undergo chemisorption and HF gas molecules show a physisorption phenomenon on the CuCl monolayer. The adsorption energy for CO is -1.80 eV, which is quite a large negative value compared to that on other previously studied substrates, like InN (-0.223 eV), phosphorene (0.325 eV), Janus Te 2 Se (-0.171 eV), graphene (P-graphene, -0.12 eV, B-graphene, -0.14 eV, N-graphene, -0.1 eV) and monolayer ZnS (-0.96 eV), as well as pristine hBN (0.21 eV) and Ti-doped hBN (1.66 eV). Meanwhile, for HF, the adsorption energy value is -0.31 eV (greater than that of Ti-doped hBN, 0.27 eV). For CO, the large value of the diffusion energy barrier (DEB = 1.26 eV) during its movement between two optimal sites indicates that clustering can be prevented if many molecules of CO are adsorbed on the CuCl ML. For HF, the value of the DEB (0.082 eV) implies that the adsorption phenomenon may happen quite easily upon the CuCl ML. The transfer of charge according to Bader charge analysis and the variation in the work function depend only on the properties of the elements involved, i.e. , their nature, rather than the local binding environment. The work function and band-gap energy variation of the CuCl ML (before and after adsorption) show high sensitivity and selectivity of CO and HF binding with the CuCl monolayer. HF molecules give a more rapid recovery time of 1.09 × 10 -7 s compared to that of CO molecules at a room temperature (RT) of 300 K, which indicates that the necessary adsorption and reusability of the CuCl ML for HF can be accomplished effectively at RT. Significant changes in the conductivity are observed due to the CO adsorption at various temperatures, as compared to adsorption of HF, which suggests the possibility of a modification in the conductivity of the CuCl ML., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (This journal is © The Royal Society of Chemistry.)

Metal pollution in water, soil, and vegetation is an emerging environmental issue. Therefore, this study investigated the abundance of heavy metals (HMs) within roots and shoots of native plant species i.e., Bromus pectinatus, Cynodon dactylon, Poa annua, Euphorbia heliscopa, Anagallis arvensis, and Stellaria media grown in the adjoining area of municipal wastewater channels of a Pakistani city of Abbottabad. HMs concentrations (mg L -1 ) in municipal wastewater were: chromium (Cr) (0.55) > nickel (Ni) (0.09) > lead (Pb) (0.07) > cadmium (Cd) (0.03). Accumulation of HMs in both roots and shoots of plant species varied as B. pectinatus > C. dactylon > P. annua > E. heliscopa > A. arvensis > S. media. Irrespective of the plant species, roots exhibited higher concentrations of HMs than shoots. Higher amount of Cr (131.70 mg kg -1 ) was detected in the roots of B. pectinatus and the lowest amount (81 mg kg -1 ) in A. arvensis, Highest Cd concentration was found in the shoot of B. pectinatus and the lowest in the E. heliscopa. The highest concentration of Ni was found in the roots of S. media (37.40 mg kg -1 ) and the shoot of C. dactylon (15.70 mg kg -1 ) whereas the lowest Ni concentration was achieved in the roots of A. arvensis (12.10 mg kg -1 ) and the shoot of E. heliscopa (5.90 mg kg -1 ). The concentration of HMs in individual plant species was less than 1000 mg kg -1 . Considering the higher values (> 1) of biological concentration factor (BCF), biological accumulation co-efficient (BAC), and translocation factor (TF), B. pectinatus and S. media species showed greater potential for HMs accumulation than other species. Therefore, these plants might be helpful for the remediation of HM-contaminated soil., (© 2024. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)

The objective of the current research was to examine the water quality of the River Ravi and the River Sutlej, with a specific focus on potentially toxic elements (PTEs). Additionally, we sought to monitor the sources of pollution in these rivers by gathering samples from the primary drains that carry industrial and municipal waste into these water bodies. Furthermore, we aimed to evaluate the impact of PTEs in surface water on groundwater quality by collecting groundwater samples from nearby populated areas. A total of 30 samples were collected from these three sources: rivers (6 samples), drains (9 samples), and groundwater (15 samples). The analysis revealed that the levels of PTEs in the samples from these three resources having a mean value: arsenic (As) 23.5 µg/L, zinc (Zn) 2.35 mg/L, manganese (Mn) 0.51 mg/L, lead (Pb) 6.63 µg/L, and chromium (Cr) 10.9 µg/L, exceeded the recommended values set by the World Health Organization (WHO). Furthermore, PTEs including (As 84%), (Zn 65%), (Mn 69%), (Pb 53%), (Cr 53%), and (Ni 27%), samples were beyond the recommended values of WHO. The results of the Principal Component Analysis indicated that surface water and groundwater exhibited total variability of 83.87% and 85.97%, respectively. This indicates that the aquifers in the study area have been contaminated due to both natural geogenic factors and anthropogenic sources. These sources include the discharge of industrial effluents, wastewater from municipal sources, mining activities, agricultural practices, weathering of rocks, and interactions between rocks and water. Spatial distribution maps clearly illustrated the widespread mobilization of PTEs throughout the study area. Furthermore, a health risk assessment was conducted to evaluate the potential adverse health effects of PTEs through the ingestion of drinking groundwater by both children and adults. Health risk assessment result show the mean carcinogenic values for As, Cr, Pb and Ni in children are calculated to be (1.88E-04), (2.61E-04), (2.16E-02), and (5.74E-05), respectively. Similarly, the mean carcinogenic values for the above mentioned PTEs in adults were recorded to be (2.39E-05), (3.32E-05), (1.19E-03), and (7.29E-06) respectively. The total hazard index values for As, Zn, Cr, Pb, Mn, Cu, and Ni in children were observed to be (9.07E + 00), (9.95E-07), (4.59E-04), (5.75E-04), (4.72E-05), (2.78E-03), and (5.27E-05) respectively. The analysis revealed that As has an adverse effect on the population of the study area as compared to other PTEs investigated in this study., (© 2024. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)

Land use has a great impact on soil dynamics. The soils of various land use systems in Central Karakoram have been under immense pressure in the recent past due to certain anthropogenic activities such as land use practices and land use cover changes. These influences have an impact on the spatial distribution of metallic elements (MEs) in the soils of various land uses. Herein, we investigated the occurrence of the MEs, copper (Cu), zinc (Zn), and nickel (Ni), in soils of various land uses such as the permafrost, pasture, forest, and agricultural lands of the Central Karakorum region. The MEs were extracted in exchangeable, adsorbed, organically bound, carbonated, precipitated, and residual forms. The concentrations of MEs showed a significant dependence on the extraction method used, and the extraction trend followed the order of EDTA > HNO 3 > KNO 3 > NaOH > H 2 O. Zn showed the highest concentration compared to Ni and Cu in all extractions, whereas the land uses' ME concentration followed the order of agricultural land > permafrost > forest > pasturelands. The highest values of total Zn, Ni, and Cu were 712 ± 01 mg/kg, 656 ± 02 mg/kg, and 163 ± 02 mg/kg, respectively, in agricultural soil. The ME concentration showed significant variations between different land uses, and the highest concentration was noted in agricultural soil. Zn was found to be a dominant ME compared to Ni and Cu. We believe this effort will provide opportunities for scholars to investigate MEs around the globe.