1,001 results on '"Baibiao Huang"'
Search Results
102. Direct formation of interlayer excitons in MoSSe/WSSe van der Waals heterobilayer
- Author
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Fengping Li, Yuanyuan Wang, Yan Liang, Ying Dai, Baibiao Huang, and Wei Wei
- Subjects
General Materials Science ,Condensed Matter Physics - Abstract
In respect to the van der Waals structures composed of two-dimensional transition metal dichalcogenides, the interlayer excitonic physics plays a determinative role in the exciting new phenomena and applications in such as photonics, optoelectronics and valleytronics. In this work, beyond the well-accepted, conventional indirect two-step process, we proved that the large interlayer polarization can cause the direct formation of interlayer excitons in MoSSe/WSSe. In MoSSe/WSSe, the interlayer exciton with a sizable oscillator strength is located at 1.49 eV, well below the characteristic intralayer excitons, with a significantly reduced exciton binding energy of 0.28 eV and an improved exciton lifetime of 2.25 ns.
- Published
- 2023
103. Enabling unassisted solar water splitting with concurrent high efficiency and stability by robust earth-abundant bifunctional electrocatalysts
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Xiao Meng, Zaiqi Li, Yuanyuan Liu, Zeyan Wang, Peng Wang, Zhaoke Zheng, Ying Dai, Baibiao Huang, Hefeng Cheng, and Jr-Hau He
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Renewable Energy, Sustainability and the Environment ,General Materials Science ,Electrical and Electronic Engineering - Published
- 2023
104. Structural engineering brings new electronic properties to Janus ZrSSe and HfSSe monolayers
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Xinxin Wang, Shuhui Zhang, Yuanyuan Wang, Shiqiang Yu, Baibiao Huang, Ying Dai, and Wei Wei
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General Physics and Astronomy ,Physical and Theoretical Chemistry - Abstract
Interfacing effects within emergent two-dimensional (2D) materials are of fundamental interest and are at the center of applications in nanoelectronics. Thus, out-of-plane and in-plane heterostructures as well as electronic heterostructures with phase boundaries and large-angle (60°) grain boundaries (GBs) of Janus ZrSSe and HfSSe are studied in this work using first-principles calculations. The out-of-plane heterostructures of T-ZrSSe and T-HfSSe illustrate quite weak interfacing interactions, thus the electronic properties are, unusually, more like the superposition of individual monolayers. The in-plane heterostructures of T-ZrSSe and T-HfSSe, interestingly, exhibit an indirect-direct band gap transition and type-II band alignment, which correspond to boosted optical properties and spatially separated excitons. For the in-plane electronic heterostructures that are constituted by T-ZrSSe and H-ZrSSe, semiconductor-metal crossover occurs due to the polar discontinuity across the T-H phase boundary, and they behave as one-dimensional metallic wires embedded in otherwise semiconducting Janus ZrSSe, creating a one-dimensional electron/hole gas. This also indicates a strategy for stabilizing the unstable and/or metastable monolayer
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- 2022
105. In Situ Preparation of CsPbBr3@CsPb2Br5Composite Assisted with Water as a Highly Efficient and Stable Catalyst for Photothermal CO2Hydrogenation
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Peng Gao, Zihao Cui, Xiaolei Liu, Yaqiang Wu, Qianqian Zhang, Zeyan Wang, Zhaoke Zheng, Hefeng Cheng, Yuanyuan Liu, Qing Li, Baibiao Huang, and Peng Wang
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Organic Chemistry ,General Chemistry ,Catalysis - Published
- 2022
106. Intrinsic valley-related multiple Hall effect in the two-dimensional organometallic lattice of NbTa-benzene
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Rui Peng, Zhonglin He, Ying Dai, Baibiao Huang, and Yandong Ma
- Published
- 2022
107. Electronic Properties of Defective Janus MoSSe Monolayer
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Shuhui Zhang, Xinxin Wang, Yuanyuan Wang, Haona Zhang, Baibiao Huang, Ying Dai, and Wei Wei
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General Materials Science ,Physical and Theoretical Chemistry - Abstract
Two-dimensional (2D) transition-metal dichalcogenides (TMDCs) hold great promise in electronics and optoelectronics due to their novel electronic and optical properties. In TMDCs, structural defects are inevitable and might play a decisive role in device performance. In this work, point defects, line vacancies, and 60° grain boundaries (GBs) are explored in 2D Janus MoSSe, a new member to the family of TMDCs, by means of the first-principles calculations. S and Se vacancies are found to be the most favorable point defects, and they tend to aggregate along the zigzag direction to form line vacancies. Comparing with isolated point defects, line vacancies induced in-gap states are more dispersive. In particular, 60° GBs behave as one-dimensional metallic quantum wires, as a consequence of the polar discontinuity. Thus, effectively controlling the formation of defects at nanoscale brings new electronic characteristics, providing new opportunities to broaden the applications of 2D TMDCs.
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- 2022
108. Doubled quantum spin Hall effect with high-spin Chern number in α -antimonene and α -bismuthene
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Yingxi Bai, Linke Cai, Ning Mao, Runhan Li, Ying Dai, Baibiao Huang, and Chengwang Niu
- Published
- 2022
109. Two-dimensional magnetoelectric multiferroics in a MnSTe/In2Se3 heterobilayer with ferroelectrically controllable skyrmions
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Kaiying Dou, Wenhui Du, Ying Dai, Baibiao Huang, and Yandong Ma
- Published
- 2022
110. Plasmon-enhanced catalysis and mechanism study by singleparticle spectroscopy
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Fengxia Tong, Ying Dai, Baibiao Huang, and Zhaoke Zheng
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Materials science ,Field (physics) ,business.industry ,General Chemical Engineering ,Nanotechnology ,General Chemistry ,Biochemistry ,Catalysis ,Chemical energy ,Materials Chemistry ,Photocatalysis ,Surface plasmon resonance ,business ,Spectroscopy ,Plasmon ,Thermal energy - Abstract
Surface plasmon resonance (SPR) is a special physical phenomenon exhibited by metal nanoparticles, which can convert light energy into chemical energy and thermal energy. The SPR effect has received extensive attention in the field of photochemical conversion, providing a new way to improve solar energy conversion efficiency. In this review, we briefly introduced the basic physical properties and mechanism of SPR, and summarized recent progress of plasmonic photocatalysts in the field of photochemistry, as well as the progress of single-particle spectroscopy in revealing the mechanism of hot carrier transport. Finally, we discussed the problems and development prospects in this field.
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- 2021
111. Plasmon-Mediated Nitrobenzene Hydrogenation with Formate as the Hydrogen Donor Studied at a Single-Particle Level
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Xiaolei Bao, Fengxia Tong, Baibiao Huang, Fahao Ma, Peng Wang, Yuanyuan Liu, Zhaoke Zheng, Xizhuang Liang, Ying Dai, Hefeng Cheng, and Zeyan Wang
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Reaction conditions ,Hydrogen ,010405 organic chemistry ,chemistry.chemical_element ,General Chemistry ,010402 general chemistry ,Photochemistry ,01 natural sciences ,Catalysis ,0104 chemical sciences ,Nitrobenzene ,chemistry.chemical_compound ,chemistry ,Particle ,Formate ,Surface plasmon resonance ,Plasmon - Abstract
Hydrogenation of nitroaromatics is typically performed under harsh reaction conditions, which would bring safety issues and energy waste. The key for the hydrogenation reaction is to finely control...
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- 2021
112. Light-Induced In Situ Formation of a Nonmetallic Plasmonic MoS2/MoO3–x Heterostructure with Efficient Charge Transfer for CO2 Reduction and SERS Detection
- Author
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Baojun Li, Xiaohao Xu, Baibiao Huang, Zaizhu Lou, and Juan Li
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In situ ,Materials science ,business.industry ,Heterojunction ,Charge (physics) ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,symbols.namesake ,chemistry.chemical_compound ,chemistry ,symbols ,Photocatalysis ,Optoelectronics ,General Materials Science ,0210 nano-technology ,business ,Molybdenum disulfide ,Raman scattering ,Plasmon ,Electrochemical reduction of carbon dioxide - Abstract
Low-cost and abundant reserved nonmetallic plasmonic materials have been regarded as a promising substitute of noble metals for photocatalysis and surface-enhanced Raman scattering (SERS). In this ...
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- 2021
113. Constructing Surface Plasmon Resonance on Bi2WO6 to Boost High-Selective CO2 Reduction for Methane
- Author
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Ying Dai, Long Wen, Juan Li, Zaizhu Lou, Changhai Lu, Qian Wu, Xinru Li, Baibiao Huang, and Baojun Li
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Photoluminescence ,Materials science ,business.industry ,General Engineering ,General Physics and Astronomy ,02 engineering and technology ,Trapping ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Methane ,0104 chemical sciences ,chemistry.chemical_compound ,chemistry ,Photocatalysis ,Optoelectronics ,General Materials Science ,Density functional theory ,Surface plasmon resonance ,0210 nano-technology ,business ,Absorption (electromagnetic radiation) ,Plasmon - Abstract
Plasmonic Bi2WO6 with strong localized surface plasmon resonance (LSPR) around the 500-1400 region is successfully constructed by electron doping. Oxygen vacancies on W-O-W (V1) and Bi-O-Bi (V2) sites are precisely controlled to obtain Bi2WO6-V1 with LSPR and Bi2WO6-V2 with defect absorption. Density functional theory (DFT) calculation demonstrates that the V1-induced energy state facilitates photoelectron collection for a long lifetime, resulting in LSPR of Bi2WO6. Photoelectron trapping on V1 sites is demonstrated by a single-particle photoluminescence (PL) study, and 93% PL quenching efficiency is observed. With strong LSPR, plasmonic Bi2WO6-V1 exhibits highly selective methane generation with a rate of 9.95 μmol g-1 h-1 during the CO2 reduction reaction (CO2-RR), which is 26-fold higher than 0.37 μmol g-1 h-1 of BiWO3-V2 under UV-visible light irradiation. LSPR-dependent methane generation is confirmed by various photocatalytic results of plasmonic Bi2WO6 with tunable LSPR and different light excitations. Furthermore, the DFT-simulated pathway of CO2-RR and in situ Fourier transform infrared spectra on the surface of Bi2WO6 prove that V1 sites facilitate CH4 generation. Our work provides a strategy to obtain nonmetallic plasmonic materials by electron doping.
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- 2021
114. Light-Promoted CO2 Conversion from Epoxides to Cyclic Carbonates at Ambient Conditions over a Bi-Based Metal–Organic Framework
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Hefeng Cheng, Yuanyuan Liu, Jiajia Wang, Zeyan Wang, Zhaoke Zheng, Baibiao Huang, Longfei Lei, Peng Wang, Ying Dai, and Guangyao Zhai
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010405 organic chemistry ,Chemistry ,Epoxide ,General Chemistry ,010402 general chemistry ,Ring (chemistry) ,Photochemistry ,01 natural sciences ,Porphyrin ,Catalysis ,Cycloaddition ,0104 chemical sciences ,chemistry.chemical_compound ,Photocatalysis ,Metal-organic framework ,Lewis acids and bases - Abstract
For traditional cycloaddition reaction between CO2 and epoxide, high temperature and high pressure are usually needed. In this work, we introduce Lewis acid Bi atom into the porphyrin ring of a met...
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- 2021
115. Multi-strategy preparation of BiVO4 photoanode with abundant oxygen vacancies for efficient water oxidation
- Author
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Yuhao Guo, Yaqiang Wu, Zhaoqi Wang, Dujuan Dai, Xiaolei Liu, Qianqian Zhang, Zeyan Wang, Yuanyuan Liu, Zhaoke Zheng, Hefeng Cheng, Baibiao Huang, Ying Dai, and Peng Wang
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General Physics and Astronomy ,Surfaces and Interfaces ,General Chemistry ,Condensed Matter Physics ,Surfaces, Coatings and Films - Published
- 2023
116. In situ growth of lead-free perovskite Cs2AgBiBr6 on a flexible ultrathin carbon nitride sheet for highly efficient photocatalytic benzylic C(sp3)−H bond activation
- Author
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Jia Song, Caiyun Zhang, Honggang Zhang, Dujuan Dai, Qianqian Zhang, Zeyan Wang, Zhaoke Zheng, Yuanyuan Liu, Hefeng Cheng, Ying Dai, Baibiao Huang, and Peng Wang
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History ,Polymers and Plastics ,General Chemical Engineering ,Environmental Chemistry ,General Chemistry ,Business and International Management ,Industrial and Manufacturing Engineering - Published
- 2023
117. A living photocatalyst derived from CaCu3Ti4O12 for CO2 hydrogenation to methanol at atmospheric pressure
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Zaiyong Jiang, Zhimin Yuan, Paul N. Duchesne, Wei Sun, Xingshuai Lyu, Wenkang Miao, Camilo J. Viasus Pérez, Yangfan Xu, Deren Yang, Baibiao Huang, Ying Dai, Zheng Wang, Hong He, and Geoffrey A. Ozin
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Chemistry (miscellaneous) ,Organic Chemistry ,Physical and Theoretical Chemistry - Published
- 2023
118. Nonvolatile Controlling Valleytronics by Ferroelectricity in 2H-VSe2/Sc2CO2 van der Waals Heterostructure
- Author
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Yandong Ma, Chengan Lei, Ting Zhang, Ying Dai, Baibiao Huang, and Xilong Xu
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Materials science ,business.industry ,Heterojunction ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Ferroelectricity ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,symbols.namesake ,General Energy ,Valleytronics ,symbols ,Optoelectronics ,Physical and Theoretical Chemistry ,van der Waals force ,0210 nano-technology ,business ,Layer (electronics) - Abstract
Controlling two-dimensional (2D) valleytronics by external means is a major challenge to better information technology. Here, we demonstrate that introducing a ferroelectric-aided layer is an extra...
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- 2021
119. Intercorrelated ferroelectrics in 2D van der Waals materials
- Author
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Yandong Ma, Baibiao Huang, Shiying Shen, Ying Dai, and Yan Liang
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Physics ,Condensed Matter - Materials Science ,Field (physics) ,Condensed matter physics ,Process Chemistry and Technology ,media_common.quotation_subject ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,Asymmetry ,Ferroelectricity ,symbols.namesake ,Mechanics of Materials ,0103 physical sciences ,symbols ,General Materials Science ,Electrical and Electronic Engineering ,van der Waals force ,010306 general physics ,0210 nano-technology ,media_common ,Spin-½ - Abstract
2D intercorrelated ferroelectrics, exhibiting a coupled in-plane and out-of-plane ferroelectricity, is a fundamental phenomenon in the field of condensed-mater physics. The current research is based on the paradigm of bi-directional inversion asymmetry in single-layers, which restricts 2D intercorrelated ferroelectrics to extremely few systems. Herein, we propose a new scheme for achieving 2D intercorrelated ferroelectrics using van der Waals (vdW) interaction, and apply this scheme to a vast family of 2D vdW materials. Using first-principles, we demonstrate that 2D vdW multilayers-for example, BN, MoS2, InSe, CdS, PtSe2, TI2O, SnS2, Ti2CO2 etc.- can exhibit coupled in-plane and out-of-plane ferroelectricity, thus yielding 2D intercorrelated ferroelectricsferroelectric physics. We further predict that such intercorrelated ferroelectrics could demonstrate many distinct properties, for example, electrical full control of spin textures in trilayer PtSe2 and electrical permanent control of valley-contrasting physics in four-layer VS2. Our finding opens a new direction for 2D intercorrelated ferroelectric research.
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- 2021
120. Engineering antiferromagnetic topological insulators in two-dimensional NaMnBi
- Author
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Baibiao Huang, Xinying Li, Chengwang Niu, Runhan Li, Ning Mao, and Ying Dai
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Magnetization ,Gapless playback ,Materials science ,Spintronics ,Condensed matter physics ,Band gap ,Magnetism ,Topological insulator ,Materials Chemistry ,Antiferromagnetism ,Condensed Matter::Strongly Correlated Electrons ,General Chemistry ,Topology (chemistry) - Abstract
Antiferromagnetic (AFM) topological insulators (TIs) have recently attracted extensive attention as a platform for exploring prominent physical phenomena and innovative design of topological spintronic devices. Here, we theoretically demonstrate a topological switch between the normal insulator and AFM TI in two-dimensional NaMnBi quintuple layers. Using first-principles calculations to systematically investigate the structure, stability, magnetism, and electronic properties, we show that, while the AFM ordering is robust against external strain, the band gap and topology can be effectively tuned. Based on the spin Chern number, Wannier charge centers, and gapless edge states analysis, we identify that the AFM TI phase with out-of-plane magnetization is obtained even under a compressive strain as small as 0.58%. The presented results not only expand our understandings of magnetic topological states but also put forward potential applications in topological AFM spintronics.
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- 2021
121. Host dependent electrocatalytic hydrogen evolution of Ni/TiO2 composites
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Hefeng Cheng, Xingshuai Lv, Peng Zhou, Yuanyuan Liu, Zeyan Wang, Ying Dai, Zhaoke Zheng, Baibiao Huang, Peng Wang, Shuhua Wang, and Guangyao Zhai
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Materials science ,Renewable Energy, Sustainability and the Environment ,Composite number ,Promotion effect ,Interaction strength ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Water-gas shift reaction ,0104 chemical sciences ,Catalysis ,Host material ,General Materials Science ,Hydrogen evolution ,Composite material ,0210 nano-technology - Abstract
Ni/TiO2 as a classic system has been widely studied in the traditional catalysis field including the water-gas shift reaction and selective oxidation/hydrogenation. However, in terms of the electrocatalytic hydrogen evolution reaction (HER), there is still a lack of systematic research on the actual synergistic promotion effect on the performance, and the influence of the host material on the electronic interaction between Ni and TiO2 is still unclear. Herein, we synthesized a series of Ni/TiO2 composites with different forms and tested the relevant HER performance. The results show that Ni/TiO2 exhibits much better HER performance than pure Ni and there is one type of electronic interaction between Ni and TiO2 in the composite with different forms, that is, electrons transfer from Ni to TiO2. However, the interaction strength is host dependent, and the composite with Ni as the host displays the strongest interaction, and therefore the best HER performance (46 mV at 10 mA cm−2).
- Published
- 2021
122. The synergy of thermal exfoliation and phosphorus doping in g-C3N4 for improved photocatalytic H2 generation
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Yuanyuan Liu, Zhaoke Zheng, Zhang Qianqian, Yuhao Guo, Zeyan Wang, Peng Wang, Xiaolei Liu, Baibiao Huang, Ying Dai, and Hefeng Cheng
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Materials science ,Renewable Energy, Sustainability and the Environment ,Doping ,Graphitic carbon nitride ,Energy Engineering and Power Technology ,Nanotechnology ,02 engineering and technology ,Conductivity ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Exfoliation joint ,0104 chemical sciences ,chemistry.chemical_compound ,Fuel Technology ,chemistry ,Specific surface area ,Thermal ,Photocatalysis ,0210 nano-technology ,Phosphorus doping - Abstract
Photocatalytic H2 generation has been believed to be a hopeful technology to deal with the current energy shortage issue. Among multifarious photocatalysts, graphitic carbon nitride (g-C3N4) has acquired enormous interests in virtue of its numerous advantages, such as peculiar physicochemical stability, favorable energy band structure and easy preparation. However, the insufficient light response range, low specific surface area, and inferior charge separation efficiency make its photocatalytic activity still unsatisfactory. In this work, the thermal exfoliation method was taken to prepare the thin g-C3N4 nanosheets with significantly improved specific surface area, which can afford more reaction sites and shorten the charge migration distance. Moreover, phosphorus (P) doping in g-C3N4 nanosheets can greatly expand its light absorption, improve the conductivity and charge-transfer capability. Due to the synergistic effect of these two strategies, the optimal H2 generation performance of P-doped g-C3N4 nanosheets came up to 1146.8 μmol g−1 h−1, which improved 15, 2.94 and 2.62 times compared to those of original bulk g-C3N4, thermally exfoliated g-C3N4 and P-doped bulk g-C3N4, respectively. The synergistic effect will inspire the design of other photocatalytic systems to achieve the efficient photocatalytic H2 generation activity.
- Published
- 2021
123. Boron containing metal–organic framework for highly selective photocatalytic production of H2O2 by promoting two-electron O2 reduction
- Author
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Yuanyuan Liu, Zhaoke Zheng, Zeyan Wang, Baibiao Huang, Peng Wang, Yujie Li, Fahao Ma, Liren Zheng, Ying Dai, and Hefeng Cheng
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Zirconium ,Process Chemistry and Technology ,chemistry.chemical_element ,Electron ,Decomposition ,Adsorption ,chemistry ,Chemical engineering ,Mechanics of Materials ,Photocatalysis ,General Materials Science ,Metal-organic framework ,Surface charge ,Electrical and Electronic Engineering ,Boron - Abstract
A zirconium-based metal-organic framework containing boron (UiO-66-B) is prepared, which displays efficient photocatalytic H2O2 production. The H2O2 evolution rate is about 1002 μmol g-1 h-1, much higher than that of most known photocatalysts. Pristine UiO-66 displays a much lower activity (314 μmol g-1 h-1) under the same conditions, suggesting the significant role of boron. Both theoretical calculations and the combined experimental results verify the above conclusion, and the role of boron is ascribed to the following aspects: (1) enhanced O2 adsorption, (2) highly selective proton-coupled two-electron transfer, (3) faster carrier separation and surface charge transfer, and (4) faster generation but slower decomposition rates of H2O2. This work highlights key factors in the two-electron O2 reduction reaction (ORR), presents a deeper understanding of the role of boron in enhancing H2O2 production, and provides a new strategy for designing photocatalysts with excellent H2O2 evolution efficiency.
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- 2021
124. H4,4,4-graphyne with double Dirac points as high-efficiency bifunctional electrocatalysts for water splitting
- Author
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Ying Dai, Shuhua Wang, Wei Wei, Baibiao Huang, Haona Zhang, and H. H. Wang
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Materials science ,Renewable Energy, Sustainability and the Environment ,02 engineering and technology ,General Chemistry ,Overpotential ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Electrochemistry ,01 natural sciences ,0104 chemical sciences ,Catalysis ,Graphyne ,chemistry.chemical_compound ,Transition metal ,Chemical engineering ,chemistry ,Monolayer ,Water splitting ,General Materials Science ,0210 nano-technology ,Bifunctional - Abstract
In the light of ultrahigh atom utilization, high catalytic activity and low cost, single-atom catalysts (SACs) have been garnering extensive attention in the field of electrochemistry. In recent studies, however, bifunctional SACs for water splitting are rare, and face the challenge of high overpotential. In this work, a series of transition metal (TM) atoms supported on two-dimensional (2D) H4,4,4-graphyne monolayer were verified to be bifunctional SACs for HER/OER and OER/ORR by first-principles calculations. It is interesting that Co@H4,4,4-GY and Pt@H4,4,4-GY could be applied as high-efficiency catalysts for water splitting with low overpotentials of 0.04/0.45 and 0.17/0.69 V for HER/OER, respectively. In addition, Ni@H4,4,4-GY as bifunctional SACs also exhibits desirable catalytic activity for OER/ORR with low overpotentials of 0.34/0.29 V, even superior to commercial IrO2 and RuO2. Our results reveal that TM–substrate coordination and local electronic property show significant effects on the catalytic properties for HER/OER/ORR, and the d band center as an effective descriptor could be adopted to optimize the catalytic performance of the catalysts.
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- 2021
125. Single-atom catalysts of TM–porphyrin for alkali oxygen batteries: reaction mechanism and universal design principle
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Yandong Ma, Ying Dai, Shiying Shen, Baibiao Huang, Qian Wu, and Rui Peng
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Reaction mechanism ,Materials science ,Renewable Energy, Sustainability and the Environment ,Ligand ,chemistry.chemical_element ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Alkali metal ,Electrochemistry ,01 natural sciences ,Oxygen ,Cathode ,0104 chemical sciences ,Catalysis ,law.invention ,Adsorption ,Chemical engineering ,chemistry ,law ,General Materials Science ,0210 nano-technology - Abstract
Single-atom catalysts (SACs) have been intensively explored for many electrochemical reactions, but rarely in nonaqueous alkali oxygen batteries. A picture (activity trend, reaction mechanism and design principle) of SACs for nonaqueous alkali oxygen batteries remains to be built up. Here, using first-principles, we construct such a picture by systematically investigating the catalytic activities of SACs of transition metal–porphyrin (TM–porphyrin) in Li–O2 batteries. Through fully exploring the possible reaction pathways, we reveal the reaction mechanism and chemical compositions of reaction products, and find that Fe/Co/Ni/Cu–porphyrin are promising cathode electrocatalysts for Li–O2 batteries. The influences of various axial ligands on their catalytic performances are also studied. More importantly, based on the catalytic activities of free and axial ligand adsorbed Fe/Co/Ni/Cu–porphyrin, the adsorption free energy of LiO2 is identified as a simple activity descriptor suitable for these cathode electrocatalysts. We further show that such a descriptor is also applicable for the catalytic activities of Fe/Co/Ni/Cu–porphyrin in Na–O2 batteries. Our work not only provides a series of highly efficient SACs for alkali oxygen batteries, but also presents a universal design principle.
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- 2021
126. Efficient nitric oxide reduction to ammonia on a metal-free electrocatalyst
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Shiying Shen, Yandong Ma, H. H. Wang, Baibiao Huang, Ying Dai, and Qian Wu
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Renewable Energy, Sustainability and the Environment ,Doping ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Electrocatalyst ,Electrochemistry ,01 natural sciences ,Combinatorial chemistry ,0104 chemical sciences ,Catalysis ,Reaction rate ,Ammonia production ,Ammonia ,chemistry.chemical_compound ,chemistry ,Atom ,General Materials Science ,0210 nano-technology - Abstract
NH3 synthesis and NO removal are two of the most attractive and challenging processes in electrochemistry. Current research efforts mainly focus on them separately, while the direct electrochemical reduction of NO to NH3 has been less explored. Herein, based on first-principles calculations, we propose a metal-free electrocatalyst, namely, P atom doped single-layer C2N, as a promising candidate system for achieving the direct electroreduction of NO to NH3. Particularly, double P doped C2N (2P@C2N) exhibits excellent catalytic activity and high selectivity, which correlates with the sp3 hybridization of the P atom. Moreover, our microkinetic modeling analysis shows that the turnover frequency of NO reduction to NH3 on 2P@C2N is as large as 8.9 × 105 per s per site at 400 K, suggesting that it exhibits an ultra-fast reaction rate. Our study provides not only the first metal-free electrocatalyst for NO removal, but also an effective alternative avenue for ammonia synthesis.
- Published
- 2021
127. A magnetic topological insulator in two-dimensional EuCd2Bi2: giant gap with robust topology against magnetic transitions
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Ying Dai, Ning Mao, Baibiao Huang, Xiangting Hu, Hao Wang, and Chengwang Niu
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Physics ,Spintronics ,Band gap ,Magnetism ,Process Chemistry and Technology ,02 engineering and technology ,021001 nanoscience & nanotechnology ,Topology ,01 natural sciences ,Magnetization ,Ferromagnetism ,Mechanics of Materials ,Topological insulator ,0103 physical sciences ,Antiferromagnetism ,Condensed Matter::Strongly Correlated Electrons ,General Materials Science ,Electrical and Electronic Engineering ,010306 general physics ,0210 nano-technology ,Spin-½ - Abstract
Magnetic topological states open up exciting opportunities for exploring fundamental topological quantum physics and innovative design of topological spintronics devices. However, the nontrivial topologies, for most known magnetic topological states, are usually associated with and may be heavily deformed by fragile magnetism. Here, using a tight-binding model and first-principles calculations, we demonstrate that a highly robust magnetic topological insulator phase, which remains intact under both ferromagnetic and antiferromagnetic configurations, can emerge in two-dimensional EuCd2Bi2 quintuple layers. Because of spin–orbital coupling, an inverted gap with intrinsic band inversions occuring simultaneously for up and down spin channels is obtained, accompanied by a nonzero spin Chern number and a pair of gapless edge states, and remarkably the magnitude of the nontrivial band gap for EuCd2Bi2 reaches as much as 750 meV. Moreover, the robustness of the magnetic TI phase is further confirmed by rotating the magnetization directions, indicating that EuCd2Bi2 represents a promising material for understanding and utilizing the topological insulating states in two-dimensional spin–orbit magnets.
- Published
- 2021
128. Steric effects in the hydrogen evolution reaction based on the TMX4 active center: Fe–BHT as a case study
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Zebin Ren, Wei Wei, Haona Zhang, Baibiao Huang, Ying Dai, and Shuhua Wang
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Steric effects ,Active center ,Work (thermodynamics) ,Crystallography ,Strain engineering ,Materials science ,Atomic orbital ,Band gap ,Molecular symmetry ,General Physics and Astronomy ,Physical and Theoretical Chemistry ,Overpotential - Abstract
In this work, Fe-BHT is identified as the most efficient catalyst for the hydrogen evolution reaction (HER) among the TM-BHTs (TM = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni), with an overpotential as low as 0.09 V. It is found that Fe dz2 orbitals do not participate in the bonding with surrounding S/N atoms in the FeX4 active center but are bonding states for hydrogen adsorption. In accordance with our results, a steric effect determined energy gap acts as an efficient descriptor for the HER activity, which has never been discussed in previous studies. In addition, strain engineering proves the proposed steric effects, which also highlights the importance of the point group symmetry of active centers.
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- 2021
129. Boosting H
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Zhaoqi, Wang, Yuhao, Guo, Mu, Liu, Xiaolei, Liu, Haipeng, Zhang, Weiyi, Jiang, Peng, Wang, Zhaoke, Zheng, Yuanyuan, Liu, Hefeng, Cheng, Ying, Dai, Zeyan, Wang, and Baibiao, Huang
- Abstract
Utilizing a photoelectrochemical (PEC) fuel cell to replace difficult water oxidation with facile oxidation of organic wastes is regarded as an effective method to improve the H
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- 2022
130. Valley-dependent properties in two-dimensional Cr2COF MXene predicted from first principles
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Xiangyu Feng, Zhonglin He, Rui Peng, Ying Dai, Baibiao Huang, and Yandong Ma
- Subjects
Physics and Astronomy (miscellaneous) ,General Materials Science - Published
- 2022
131. Spontaneous Magnetic Skyrmions in Single-Layer CrInX
- Author
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Wenhui, Du, Kaiying, Dou, Zhonglin, He, Ying, Dai, Baibiao, Huang, and Yandong, Ma
- Abstract
The realization of magnetic skyrmions in nanostructures holds great promise for both fundamental research and device applications. Despite recent progress, intrinsic magnetic skyrmions in two-dimensional lattice are still rarely explored. Here, using first-principles calculations and Monte Carlo simulations, we report the identification of spontaneous magnetic skyrmions in single-layer CrInX
- Published
- 2022
132. Free-Standing Nanoarrays with Energetic Electrons and Active Sites for Efficient Plasmon-Driven Ammonia Synthesis
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Weiyi Jiang, Haona Zhang, Yang An, Yuyin Mao, Zeyan Wang, Yuanyuan Liu, Peng Wang, Zhaoke Zheng, Wei Wei, Ying Dai, Hefeng Cheng, and Baibiao Huang
- Subjects
Biomaterials ,Ammonia ,Nitrogen ,Catalytic Domain ,General Materials Science ,Electrons ,General Chemistry ,Catalysis ,Biotechnology - Abstract
Direct ammonia (NH
- Published
- 2022
133. Valley-contrasting physics in a two-dimensional px,y -orbital honeycomb lattice
- Author
-
Yuanyuan Wang, Chengwang Niu, Baibiao Huang, Ying Dai, and Wei Wei
- Published
- 2022
134. NiCoP-CeO
- Author
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Jiyu, Li, Zeyan, Wang, Peng, Wang, Zhaoke, Zheng, Yuanyuan, Liu, Hefeng, Cheng, and Baibiao, Huang
- Abstract
In this study, a novel NiCoP-CeO
- Published
- 2022
135. Enhancing the Photoelectrochemical Water Oxidation Reaction of BiVO4 Photoanode by Employing Carbon Spheres as Electron Reservoirs
- Author
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Yuanyuan Liu, Zhaoke Zheng, Xiaolei Bao, Baibiao Huang, Minrui Wang, Ying Dai, Myung-Hwan Whangbo, Zeyan Wang, Yingjie Li, Bo Zhang, Peng Wang, Hefeng Cheng, and Weiyi Jiang
- Subjects
Materials science ,010405 organic chemistry ,Orders of magnitude (temperature) ,chemistry.chemical_element ,General Chemistry ,Electron ,010402 general chemistry ,01 natural sciences ,Redox ,Catalysis ,0104 chemical sciences ,Chemical engineering ,chemistry ,Water splitting ,SPHERES ,Carbon - Abstract
The rate-determining step of the photoelectrochemical (PEC) water splitting is the water oxidation reaction at the photoanode, which is 4 orders of magnitude slower than the water reduction reactio...
- Published
- 2020
136. Large valley-polarized state in single-layer NbX2 (X = S, Se): Theoretical prediction
- Author
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Hao Wang, Ying Dai, Baibiao Huang, Rui Peng, Yanmei Zang, and Yandong Ma
- Subjects
Physics ,Condensed matter physics ,Coupling strength ,media_common.quotation_subject ,02 engineering and technology ,State (functional analysis) ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Asymmetry ,Atomic and Molecular Physics, and Optics ,0104 chemical sciences ,Crystal ,Ferromagnetism ,Atomic orbital ,Hall effect ,General Materials Science ,Electrical and Electronic Engineering ,0210 nano-technology ,Single layer ,media_common - Abstract
Exploring two-dimensional valleytronic crystals with large valley-polarized state is of considerable importance due to the promising applications in next-generation information related devices. Here, we show first-principles evidence that single-layer NbX2 (X = S, Se) is potentially the long-sought two-dimensional valleytronic crystal. Specifically, the valley-polarized state is found to occur spontaneously in single-layer NbX2, without needing any external tuning, which arises from their intrinsic magnetic exchange interaction and inversion asymmetry. Moreover, the strong spin-orbit coupling strength within Nb-d orbitals renders their valley-polarized states being of remarkably large (NbS2 ∼ 156 meV/NbSe2 ∼ 219 meV), enabling practical utilization of their valley physics accessible. In additional, it is predicted that the valley physics (i.e., anomalous valley Hall effect) in single-layer NbX2 is switchable via applying moderate strain. These findings make single-layer NbX2 tantalizing candidates for realizing high-performance and controllable valleytronic devices.
- Published
- 2020
137. ZnO nanorod decorated by Au-Ag alloy with greatly increased activity for photocatalytic ethylene oxidation
- Author
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Xiaoyang Zhang, Zeyan Wang, Baibiao Huang, Huishan Zhai, Yuanyuan Liu, Xiaoyan Qin, Zhaoke Zheng, Peng Wang, and Xiaolei Liu
- Subjects
Photocurrent ,Ethylene ,Materials science ,Alloy ,Cold storage ,02 engineering and technology ,General Medicine ,engineering.material ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,0104 chemical sciences ,law.invention ,chemistry.chemical_compound ,chemistry ,Chemical engineering ,law ,engineering ,Photocatalysis ,Nanorod ,Calcination ,0210 nano-technology ,Bimetallic strip - Abstract
In recent years, the preservation of fruits and vegetables in cold storage has become an issue of increasing concern, ethylene plays a leading role among them. We found ZnO has the effect of degrading gaseous ethylene, however its effect is not particularly satisfactory. Therefore, we used simple photo-deposition procedure and low-temperature calcination method to synthesize Au, Ag, and AuAg alloy supported ZnO to improve the photocatalytic efficiency. Satisfactorily, after ZnO loaded with sole Au or Ag particles, the efficiency of ethylene degradation was 17.5 and 26.8 times than that of pure ZnO, showing a large increase in photocatalytic activity. However, the photocatalytic stability of Ag/ZnO was very poor, because Ag can be easily photooxidized to Ag2O. Surprisingly, when ZnO was successfully loaded with the AuAg alloy, not only the photocatalytic activity was further improved to 94.8 times than that of pure ZnO, but also the photocatalytic stability was very good after 10 times of cycles. Characterization results explained that the Au-Ag alloy NPs modified ZnO showed great visible-light absorption because of the surface plasmon resonance (SPR) effect. Meanwhile, the higher photocurrent density showed the effective carrier separation ability in AuAg/ZnO. Therefore, the cooperative action of plasmonic AuAg bimetallic alloy NPs and efficient carrier separation capability result in the outstanding photoactivity of ethylene oxidation. At the same time, the formation of the alloy produced a new crystal structure different from Au and Ag, which overcomes the problem of poor stability of Ag/ZnO, and finally obtains AuAg/ZnO photocatalyst with high activity and high stability. This work proposes a new concept of using metal alloys to remove ethylene in actual production.
- Published
- 2020
138. Preparation of flower-like ZnO@ZnS core-shell structure enhances photocatalytic hydrogen production
- Author
-
Baibiao Huang, Tianduo Li, Wei Hu, Xinying Yang, Jianbin Chen, Zaiyong Jiang, Qingfen Niu, and Haixia Liu
- Subjects
Materials science ,Kirkendall effect ,Renewable Energy, Sustainability and the Environment ,Energy Engineering and Power Technology ,Nanoparticle ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Hydrothermal circulation ,0104 chemical sciences ,law.invention ,Fuel Technology ,Chemical engineering ,law ,Specific surface area ,Photocatalysis ,Nanorod ,Crystallization ,0210 nano-technology ,Hydrogen production - Abstract
In this study, ZnO flowers were synthesized by a one-step hydrothermal method. On this basis, the ZnS nanoparticles were anchored uniformly on the surface of ZnO by a solution recrystallization strategy to form a ZnO@ZnS core-shell structure. A further increase in thiourea leads to the formation of a ZnS hollow structure, which is due to the Kirkendall effect. Throughout the process, the flower-like structure has not changed. The effects of the ZnS with different loadings on the morphology, crystallization properties, specific surface area, photoelectric response, and photocatalytic activity of the ZnO were investigated. The optimum ZnO@ZnS composite exhibited excellent photocatalytic activity of 757.07 μmol g−1 of H2 under simulated solar light irradiation. The results show that depositing an appropriate amount of ZnS nanoparticles on ZnO nanorods can effectively improve charge transfer. The charge transfer and the high specific surface area of the catalyst enhance the activity of photocatalytic H2 production.
- Published
- 2020
139. Two-Dimensional Valleytronics in Single-Layer t-ZrNY (Y = Cl, Br) Predicted from First Principles
- Author
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Xilong Xu, Ting Zhang, Ying Dai, Yandong Ma, Chengan Lei, and Baibiao Huang
- Subjects
Physics ,Basis (linear algebra) ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Topology ,01 natural sciences ,0104 chemical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,General Energy ,Valleytronics ,Physical and Theoretical Chemistry ,0210 nano-technology ,Single layer - Abstract
Two-dimensional valleytronics, using the valley index of carriers to perform logic operations, serves as the basis of the next-generation information technologies. Here, using first-principles calc...
- Published
- 2020
140. Prediction of intrinsic electrocatalytic activity for hydrogen evolution reaction in Ti4X3 (X = C, N)
- Author
-
Hongchao Yang, Xingshuai Lv, Yandong Ma, Ying Dai, and Baibiao Huang
- Subjects
Aqueous solution ,Intrinsic activity ,Hydrogen ,010405 organic chemistry ,Chemistry ,chemistry.chemical_element ,Thermodynamics ,Pourbaix diagram ,010402 general chemistry ,01 natural sciences ,Catalysis ,0104 chemical sciences ,Gibbs free energy ,symbols.namesake ,Adsorption ,symbols ,Hydrogen evolution ,Physical and Theoretical Chemistry - Abstract
Two-dimensional electrocatalytic materials for hydrogen evolution reaction (HER) have attracted considerable attention recently. However, most of the reported systems exhibit an inert basal plane, and extra engineering are needed to trigger the activity, greatly hindering their practical applications. Herein, using first-principles calculations, we identify a family of promising HER catalytic materials with high intrinsic activity in MXene Ti4X3O2 (X = C, N). We find that Ti4X3 are terminated by a mixture of OH* and O* under standard condition by plotting Pourbaix diagram. The adsorption of atomic hydrogen on Ti4X3O2 exhibits a low Gibbs free energy difference, and the obtained activity barrier of Volmer-Heyrovsky step for Ti4N3O2 is only 30 meV, which indicates the excellent intrinsic HER activity. Furthermore, we explore the HER activity of Ti4X3O2 in aqueous solution through applying biaxial strain, and find that the low Gibbs free energy is well preserved, demonstrating the high stability of the intrinsic HER activity of Ti4X3O2 in solution environment.
- Published
- 2020
141. Oxygen‐Vacancy‐Enhanced Singlet Oxygen Production for Selective Photocatalytic Oxidation
- Author
-
Peng Wang, Yuanyuan Liu, Zhaoke Zheng, Ying Dai, Jiajia Wang, Zeyan Wang, Hefeng Cheng, Xilong Xu, and Baibiao Huang
- Subjects
chemistry.chemical_classification ,Reactive oxygen species ,Chemistry ,Singlet oxygen ,General Chemical Engineering ,chemistry.chemical_element ,Sulfoxide ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Photochemistry ,01 natural sciences ,Oxygen ,0104 chemical sciences ,Benzaldehyde ,chemistry.chemical_compound ,General Energy ,Photocatalysis ,Environmental Chemistry ,General Materials Science ,Organic synthesis ,0210 nano-technology ,Selectivity - Abstract
Oxygen vacancies are usually thought to be beneficial for photogenerated charge separation. In this work, the oxygen vacancies in ov-Bi2 O3 (Bi2 O3 with oxygen vacancy) were found to be able to produce 1 O2 in the dark owing to chemical adsorption. The oxygen vacancies were further found to be responsible for ov-Bi2 O3 exhibiting higher 1 O2 generation under light irradiation with 1 O2 as the only reactive oxygen species (ROS) than Bi2 O3 with 1 O2 , H2 O2 , and others as the ROS. The photocatalytic activity was investigated for the selective photo-oxidation of phenyl methyl sulfide to phenyl methyl sulfoxide and phenyl alcohol to benzaldehyde. In either case, ov-Bi2 O3 displayed better performance than Bi2 O3 , suggesting the significant role of oxygen vacancies in modulating the photocatalytic oxidation properties. This work provides an alternative approach to obtain singlet oxygen, which may guide further design of photocatalysts with high efficiency and selectivity towards photocatalytic organic synthesis.
- Published
- 2020
142. Trifunctional Electrocatalysts with High Efficiency for the Oxygen Reduction Reaction, Oxygen Evolution Reaction, and Na–O2 Battery in Heteroatom-Doped Janus Monolayer MoSSe
- Author
-
Baibiao Huang, Yandong Ma, Ying Dai, Hao Wang, Qian Wu, and Shuai Zhang
- Subjects
Battery (electricity) ,Materials science ,Heteroatom ,Doping ,Oxygen evolution ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Electrochemical energy conversion ,0104 chemical sciences ,Chemical engineering ,Monolayer ,Oxygen reduction reaction ,General Materials Science ,Janus ,0210 nano-technology - Abstract
Trifunctional electrocatalysts with high activity for the oxygen reduction reaction (ORR), oxygen evolution reaction (OER), and Na–O2 battery are eagerly desirable for electrochemical energy applic...
- Published
- 2020
143. High Specific Surface Area TiO2 Nanospheres for Hydrogen Production and Photocatalytic Activity
- Author
-
Tianduo Li, Qingfen Niu, Haixia Liu, Dong Huang, Junwei Bian, and Baibiao Huang
- Subjects
Materials science ,Biomedical Engineering ,Bioengineering ,02 engineering and technology ,General Chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,Hydrothermal circulation ,Solvent ,chemistry.chemical_compound ,Crystallinity ,chemistry ,Chemical engineering ,Specific surface area ,Rhodamine B ,Photocatalysis ,General Materials Science ,0210 nano-technology ,Methylene blue ,Hydrogen production - Abstract
TiO2 nanospheres with high specific surface area and good crystallinity were prepared by a hydrothermal method using urea as the capping agent and isopropanol as the solvent. The capping agent effectively controlled the morphology of TiO2 nanospheres and led to improved crystallinity. Using a solvent with a long carbon chain, such as isopropanol, also promoted the formation of TiO2 nanospheres. TiO2 nanospheres with different morphologies were prepared by adjusting the amount of urea. It was found that when TiO2-0.6 was used as the photocatalyst, highest rates of degradation of both methylene blue and rhodamine B under ultraviolet-visible light were observed. Moreover TiO2-0.6 also had the largest hydrogen production efficiency among the different TiO2 samples tested. Thus, TiO2 nanospheres have great development potential and application prospects in environmental management and new modes of energy utilization.
- Published
- 2020
144. Electrodeposition of NiFe layered double hydroxide on Ni3S2 nanosheets for efficient electrocatalytic water oxidation
- Author
-
Yuanyuan Liu, Zhaoke Zheng, Baibiao Huang, Xiaoyang Zhang, Peng Wang, Xiaoyan Qin, Zhong Liang, Zeyan Wang, Ying Dai, and Peng Zhou
- Subjects
Materials science ,Renewable Energy, Sustainability and the Environment ,Oxygen evolution ,Energy Engineering and Power Technology ,chemistry.chemical_element ,02 engineering and technology ,Overpotential ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Hydrothermal circulation ,0104 chemical sciences ,Catalysis ,chemistry.chemical_compound ,Nickel ,Fuel Technology ,chemistry ,Chemical engineering ,Hydroxide ,0210 nano-technology ,Current density - Abstract
The oxygen evolution reaction (OER) plays a vital role in various energy conversion applications. Up to now, the highly efficient OER catalysts are mostly based on noble metals, such as Ir- and Ru-based catalysts. Thus, it is extremely urgent to explore the non-precious electrocatalysts with great OER performance. Herein, a simple electrodeposition combined with hydrothermal method is applied to synthesize a non-precious OER catalyst with a three-dimensional (3D) core-shell like structure and excellent OER performance. In our work, NiFe layered double hydroxide (LDH) was electrodeposited on Ni3S2 nanosheets on nickel foam (NF), which exhibits a better performance compared with RuO2, and a low overpotential of 200 mV is needed to reach the current density of 10 mA/cm2 in 1 M KOH. Notably, the Ni3S2/NiFe LDH only need an overpotential of 273 mV to reach the current density of 200 mA/cm2.
- Published
- 2020
145. Synthesis of Synergistic Nitrogen-Doped NiMoO4/Ni3N Heterostructure for Implementation of an Efficient Alkaline Electrocatalytic Hydrogen Evolution Reaction
- Author
-
Yuanyuan Liu, Zhaoke Zheng, Yuhao Guo, Xiaolei Liu, Peng Wang, Elena A. Rozhkova, Baibiao Huang, Zeyan Wang, Zhang Qianqian, Ying Dai, and Qian Wu
- Subjects
Materials science ,Ideal (set theory) ,Energy Engineering and Power Technology ,Environmental pollution ,Heterojunction ,Electrocatalyst ,Electrochemistry ,Chemical engineering ,Hydrogen fuel ,Materials Chemistry ,Chemical Engineering (miscellaneous) ,Water splitting ,Hydrogen evolution ,Electrical and Electronic Engineering ,Physics::Atmospheric and Oceanic Physics - Abstract
Electrochemical water splitting is considered as an effective and promising method to produce the ideal hydrogen energy to solve the energy crisis and environmental pollution problems. Herein, we s...
- Published
- 2020
146. Ferromagnetic dual topological insulator in a two-dimensional honeycomb lattice
- Author
-
Ning Mao, Baibiao Huang, H. H. Wang, Shiying Shen, Myung-Hwan Whangbo, Ying Dai, and Chengwang Niu
- Subjects
Physics ,Chern class ,Condensed matter physics ,Process Chemistry and Technology ,Quantum anomalous Hall effect ,02 engineering and technology ,021001 nanoscience & nanotechnology ,01 natural sciences ,symbols.namesake ,Gapless playback ,Ferromagnetism ,Mechanics of Materials ,Lattice (order) ,Topological insulator ,0103 physical sciences ,symbols ,Antiferromagnetism ,Condensed Matter::Strongly Correlated Electrons ,General Materials Science ,Electrical and Electronic Engineering ,010306 general physics ,0210 nano-technology ,Hamiltonian (quantum mechanics) - Abstract
Magnetic topological insulators (TIs), including the quantum anomalous Hall effect and antiferromagnetic TIs, have attracted significant attention owing to the exotic properties they give rise to, however, ferromagnetic TIs with gapless surface/edge states and a nonzero topological invariant have not been reported so far. Here, we show that a ferromagnetic topological insulating phenomenon is possible in a single layer honeycomb lattice on the basis of perturbation theory and model Hamiltonian analyses. As a probable candidate for the experimental realization of this phenomenon, we propose a hypothetical single-layer Na2MnPb with supporting evidence based on first-principles calculations. The topological nature of the single-layer Na2MnPb is confirmed by calculating the Wannier charge center, the spin Chern number, and the gapless edge states.
- Published
- 2020
147. Nitrogen-free TMS4-centers in metal–organic frameworks for ammonia synthesis
- Author
-
Wei Wei, Timo Jacob, Ying Dai, Hao Wang, Baibiao Huang, Xingshuai Lv, and Fengping Li
- Subjects
Renewable Energy, Sustainability and the Environment ,Ligand ,Chemistry ,Inorganic chemistry ,Context (language use) ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Redox ,0104 chemical sciences ,Catalysis ,Active center ,Ammonia production ,Ammonia ,chemistry.chemical_compound ,General Materials Science ,Metal-organic framework ,0210 nano-technology - Abstract
The development of two-dimensional (2D) organic catalysts with intriguing catalytic activity for the nitrogen reduction reaction (NRR) still remains challenging. Here, we exploit a series of experimentally feasible nitrogen-free metal–organic frameworks (MOFs) of transition metal–benzenehexathiol (TM–BHT, with TM being Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, Ru, Rh, Pd and Ag) for dinitrogen (N2) fixation and ammonia (NH3) synthesis. Through the first-principles screening and microkinetic analyses, we find that TMS4 centers can serve as electron reservoirs for associative N2 hydrogenation to overcome energy efficiency versus rate trade-offs. It turns out that among these candidates, Mo–BHT exhibits the lowest limiting potential and highest turnover frequency (TOF) competitive to that of benchmark Fe catalysts. In light of the synergistic effects between the active center and ligand, the high performance of Mo–BHT toward the NRR was rationalized. In the context of searching for efficient NRR catalysts, our results demonstrate the great possibilities of MOFs as an emerging avenue for NH3 synthesis under ambient conditions, and provide a strategy for the design of catalysts by appropriately tuning the active centers and ligands.
- Published
- 2020
148. Self-doped p–n junctions in two-dimensional In2X3 van der Waals materials
- Author
-
Ying Dai, Liangzhi Kou, Shuai Zhang, Yandong Ma, Rui Peng, and Baibiao Huang
- Subjects
Fabrication ,Materials science ,Graphene ,business.industry ,Process Chemistry and Technology ,Doping ,Stacking ,law.invention ,symbols.namesake ,Mechanics of Materials ,law ,Modulation ,symbols ,Optoelectronics ,General Materials Science ,Electrical and Electronic Engineering ,van der Waals force ,business ,Nanoscopic scale - Abstract
With the advent of two-dimensional materials, it is now possible to realize p–n junctions at the ultimate thickness limit. However, the performance of p–n junctions significantly degrades as their thicknesses approach the nanoscale and the conventional fabrication processes, such as implantation and doping, become invalid. Here, using first-principles calculations, we report a novel strategy to realize self-doped p–n junctions in two-dimensional materials. By stacking triple-layer In2X3 (X = S, Se), an atomically thin p–n junction forms naturally without any additional modulation involved, which is attributed to the asymmetric structure-induced self-doping. In addition, such self-doped p–n junctions are also obtained when sandwiching single-layer and double-layer In2S3 in-between graphene layers. More interestingly, the outmost layers in all these systems become metallic due to the self-doping, achieving natural low-resistance contact. This work illustrates a straightforward method for developing more effective electronic and optoelectronic nanodevices.
- Published
- 2020
149. Enhanced CO2 photoconversion activity of TiO2 via double effect of CoPi as hole traps and high CO2 capture
- Author
-
Zaiyong Jiang, Dionysios D. Dionysiou, Xinhan Zhang, Jiachuan Chen, Baibiao Huang, Zhimin Yuan, and Guihua Yang
- Subjects
Materials science ,Electrolysis of water ,One-Step ,02 engineering and technology ,General Chemistry ,COPI ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Co2 adsorption ,Photochemistry ,01 natural sciences ,Redox ,Catalysis ,0104 chemical sciences ,Amorphous solid ,Photocatalysis ,0210 nano-technology - Abstract
As far as we know, the CO2 photoconversion reaction with H2O includes two important steps. One step is CO2 photoreduction (photogenerated electrons) while the other step is the oxidation of water (photogenerated holes). It is obvious that the oxidation of water is also the key step in the CO2 photoconversion reaction. However, little research has been done to improve the oxidation of water, thereby indirectly improving the photocatalytic CO2 reduction property of TiO2. Moreover, CO2 adsorption capacity is also considered as an important limiting factor for the CO2 photoconversion activity. Therefore, in this paper, CoPi (an amorphous cobalt-phosphate-based material) with high CO2 adsorption capacity was successfully immobilized on the surface of TiO2 nanosheets and served as a hole-cocatalyst to trap holes, thereby delaying the recombination of photogenerated electrons and holes and providing more CO2 gas to take part in the CO2 reduction reaction. Hence, the TiO2/CoPi exhibited much better CO2 photoconversion performance in water compared to pristine TiO2.
- Published
- 2020
150. Highly effective and selective molecular nanowire catalysts for hydrogen and ammonia synthesis
- Author
-
Rui Peng, Baibiao Huang, Ying Dai, Yandong Ma, Qian Wu, and Liangzhi Kou
- Subjects
Materials science ,Hydrogen ,Renewable Energy, Sustainability and the Environment ,Nanowire ,chemistry.chemical_element ,02 engineering and technology ,General Chemistry ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Electrocatalyst ,01 natural sciences ,Porphyrin ,0104 chemical sciences ,Catalysis ,Ammonia production ,chemistry.chemical_compound ,chemistry ,Chemical engineering ,General Materials Science ,Electron configuration ,0210 nano-technology ,Selectivity - Abstract
New types of electrocatalysts with high activity and selectivity are essential for advancing sustainable hydrogen and ammonia productions. Herein, through extensive first-principles calculations, we systematically investigated the potential of molecular nanowires (i.e., transition metal-phthalocyanine and transition metal-porphyrin nanowires), a broadly studied and experimentally synthesized class of frameworks as electrocatalysts for hydrogen and ammonia production. Our computations reveal that among the 20 candidate systems, Co-phthalocyanine/porphyrin nanowires are found to be the superior electrocatalysts for HER, while Ti-porphyrin and Mo-phthalocyanine/porphyrin nanowires exhibit excellent NRR activity with high selectivity and efficiency. Such catalytic activities primarily correlate to the electronic configurations of their d orbitals. Our study not only extends the electrocatalysis to molecular nanowire systems for the first time but also provides a design principle for accelerating the search for molecular nanowire catalysts.
- Published
- 2020
Catalog
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