A5044070229- Advanced Chemical Physics Studies
- Catalytic Processes in Materials Science
- Hydrogen Storage and Materials
- nanoparticles nucleation surface interactions
- Electrocatalysts for Energy Conversion
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Photocatalysis Techniques
- Zeolite Catalysis and Synthesis
- Graphene research and applications
- Material Dynamics and Properties
- Copper-based nanomaterials and applications
- Nanocluster Synthesis and Applications
- MXene and MAX Phase Materials
- Ionic liquids properties and applications
- Machine Learning in Materials Science
- Nanomaterials for catalytic reactions
- Advancements in Battery Materials
- ZnO doping and properties
- Mesoporous Materials and Catalysis
- 2D Materials and Applications
- Inorganic Fluorides and Related Compounds
- Boron and Carbon Nanomaterials Research
- CO2 Reduction Techniques and Catalysts
- Superconductivity in MgB2 and Alloys
- Inorganic Chemistry and Materials
Guangxi Medical University
2024-2025
Shenzhen University
2025
Guangxi University of Chinese Medicine
2025
South China University of Technology
2024
Lanzhou Jiaotong University
2024
Hebei Science and Technology Department
2024
Beijing University of Chemical Technology
2014-2023
University of Electronic Science and Technology of China
2022-2023
Fuzhou University
2021-2022
HBIS (China)
2018-2019
Developing efficient catalysts for nitrogen fixation is becoming increasingly important but still challenging due to the lack of robust design criteria tackling activity and selectivity problems, especially electrochemical reduction reaction (NRR). Herein, by means large-scale density functional theory (DFT) computations, we reported a descriptor-based principle explore large composition space two-dimensional (2D) biatom (BACs), namely, metal dimers supported on 2D expanded phthalocyanine...
An all-atom force field for a class of the room temperature ionic liquids 1-alkyl-3-methylimidazolium cation family was developed. The model is based on AMBER with modifications several parameters. refinements include three aspects. (1) coefficients bond and angle parameters were adjusted to fit vibrational frequency data, from both experiment ab initio calculations. (2) two types torsions, which are absent in original AMBER, obtained by fitting torsion energy profiles depending dihedral...
On-site production of hydrogen peroxide (H2O2) using electrochemical methods could be more efficient than the current industrial process. However, due to existence scaling relations for adsorption reaction intermediates, there is a long established trade-off between activity and selectivity catalysts, as enhancement catalytic typically accompanied by four-electron O2 reduction (ORR), leading reduced H2O2 production. Herein, means density functional theory (DFT) computations, we reported...
Abstract To achieve efficient ammonia synthesis via electrochemical nitrogen reduction reaction (NRR), a qualified catalyst should have both high specific activity and large active surface area. However, integrating these two merits into one single material remains big challenge due to the difficulty in balancing multiple intermediates. Here, it is demonstrated that boron‐analogues of MXenes, namely “MBenes”, could cope with region simultaneously toward NRR. Using extensive density...
We presented a data-driven framework for discovery of high-performance 2D catalysts. 24 stable and active ORR catalysts 2 OER were identified, the strategy evaluating electrochemical stability materials was proposed.
Abstract Searching for active and low‐cost electrocatalysts the hydrogen evolution reaction (HER) is crucial to develop sustainable energy, yet it remains a significant challenge. Based on density functional theory calculations, new kind of double atom catalysts (HDACs) with hybrid metal nonmetal center embedded in g‐CN reported HER. It demonstrated that introduction atoms (B, C, Si, P, S) near sites enables unique charge communication between them, which offers diatomic very different...
1-Butyl-3-methylimidazolium tetrafluoroborate ([bmim][BF4]) is one of the promising room-temperature ionic liquids. To test refined force field for [bmim][BF4] proposed in our previously work (J. Phys. Chem. B, 2004, 108, 12978-12989), thermodynamic properties mixtures [bmim][BF4](1)+ acetonitrile (2) are presented by using molecular dynamics over whole concentration range. The calculated densities good agreement with experimental data deviations less than 2%, indicating applicable to...
Experimentally, GeS nanosheets have been successfully synthesized using vapor deposition processes and the one-pot strategy. Quite recently, monolayer, isoelectronic counterpart of phosphorene, has attracted much attention due to promising properties. By means comprehensive first-principles calculations, we studied stability electronic properties monolayer. Especially, electric field in-plane strain were used tailor its band gap. Upon applying field, gap monolayer greatly reduces a...
The search for efficient, stable, and low-cost electrocatalysts toward the water splitting oxygen reduction reaction (ORR) in acidic media is of great significance to develop renewable energies, but remains an ongoing challenge.
Abstract Using electrochemical CO 2 reduction reaction (CO RR) to synthesize value‐added hydrocarbons provides a useful solution for environmental issues and energy crisis. However, this process is impeded by the low activity selectivity of electrocatalysts toward targeted products. Employing density functional theory computations, graphdiyne holey graphyne supported single‐atom catalysts (SACs, M/GDY M/HGY) are demonstrated be promising candidates RR. By taking full elemental diversity...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTRapid Determination of Oxygen Permeability Polymer MembranesShuichi Aiba, Minoru Ohashi, and S. -Y. HuangCite this: Ind. Eng. Chem. Fundamen. 1968, 7, 3, 497–502Publication Date (Print):August 1, 1968Publication History Published online1 May 2002Published inissue 1 August 1968https://pubs.acs.org/doi/10.1021/i160027a022https://doi.org/10.1021/i160027a022research-articleACS PublicationsRequest reuse permissionsArticle...
The thermal evolution of bimetallic Cu−Ni 343- and 1000-atom nanoclusters compositions (Cu0.25Ni0.75) (Cu0.5Ni0.5) is examined with molecular dynamics simulations using the Sutton-Chen many-body potential function. A heating curve constructed starting from 0 K up to 1400 K, melting characteristics are determined on basis variations energy heat capacity temperature. shape analyzed in terms deformation parameters. It found that clusters melt two stages. first transition, corresponding surface...
The meltinglike transition of the ${\mathrm{Cu}}_{1}{\mathrm{Au}}_{54}$ and ${\mathrm{Cu}}_{12}{\mathrm{Au}}_{43}$ clusters is investigated by canonical Monte Carlo simulations, based on second-moment approximation tight-binding potentials. structures both clusters, shown to be icosahedral, are obtained from so-called semi-grand-canonical ensemble simulation at $100\phantom{\rule{0.3em}{0ex}}\mathrm{K}$. A core-shell structure found in ${\mathrm{Cu}}_{1}{\mathrm{Au}}_{54}$, with a single Cu...
2D Dirac materials, NbB<sub>2</sub> monolayers, are a promising nitrogen reduction reaction electrocatalyst with high efficiency and selectivity.