A5003350925- 2D Materials and Applications
- Graphene research and applications
- MXene and MAX Phase Materials
- Catalytic Processes in Materials Science
- Surface and Thin Film Phenomena
- Perovskite Materials and Applications
- Chalcogenide Semiconductor Thin Films
- Quantum Dots Synthesis And Properties
- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- Topological Materials and Phenomena
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Photocatalysis Techniques
- Hydrogen Storage and Materials
- Quantum and electron transport phenomena
- Physics of Superconductivity and Magnetism
- Thermal Expansion and Ionic Conductivity
- Magnetic properties of thin films
- Diamond and Carbon-based Materials Research
- Semiconductor materials and devices
- Ferroelectric and Piezoelectric Materials
- Metal and Thin Film Mechanics
- Molecular Junctions and Nanostructures
- ZnO doping and properties
- Electrocatalysts for Energy Conversion
Henan University
2016-2025
Zhengzhou University
2016-2025
Henan Academy of Sciences
2023-2025
The University of Texas at Austin
2020-2025
Shandong Jianzhu University
2025
Tibet University
2025
West China Medical Center of Sichuan University
2025
Yangzhou University
2023-2024
Soochow University
2023-2024
Ningxia University
2024
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties fundamental and practical importance. Using particle-swarm optimization method in combination with first-principles density functional theory calculations, here we predict new category 2D monolayers named tellurene, composed metalloid element Te, stable $1\mathrm{T}\text{\ensuremath{-}}\mathrm{Mo}{\mathrm{S}}_{2}$-like...
Molybdenum disulfide (MoS2 ) has been widely studied as a potential earth-abundant electrocatalyst for the hydrogen-evolution reaction (HER). Defect engineering and heteroelemental doping are effective methods to enhance catalytic activity in HER, so exploring an efficient route simultaneously achieve in-plane vacancy elemental of MoS2 is necessary. In this study, Zinc, low-cost moderately active metal, used realize strategy by generation sulfur vacancies zinc on one step. Density functional...
Present studies highlight the important role of heteronuclear members for development double-atom catalysts, and further provide a strategy to design efficient catalysts from large chemical composition space electrocatalytic NRR.
Electrocatalytic reduction of harmful nitrate (NO3-) to valuable ammonia (eNO3RR) is critical and attractive for both environmental remediation energy transformation. A single atom catalyst (SAC) based on graphene represents one the most promising eNO3RR catalysts. However, underlying catalytic mechanism intrinsic factors dictating activity trend remain unclear. Herein, using first-principles calculations, TMN3 TMN4 (TM = Ti-Ni) doped was thoroughly investigated. Our results reveal that FeN4...
An efficient strategy focusing on the key protonation process was confirmed to screen multifunctional electrocatalysts for NORR, NO 2 RR and 3 RR.
Abstract Due to the excellent activity, selectivity, and stability, atomically dispersed metal catalysts with well-defined structures have attracted intensive research attention. As extension of single-atom catalyst, double-atom catalyst (DAC) featuring dimer anchored on a suitable substrate has recently emerged as focus for energy-related electrocatalysis reactions. flexible dual-metal sites synergetic effect between two atoms in DACs, there are more possibilities adjust their geometrical...
Taking an alkaline-earth (AE) metal single-atom catalyst supported on graphene as the representative, feasibility of AE metals active centers for electrocatalytic nitrate reduction reaction to produce NH 3 has been theoretically explored.
Acidic electrochemical CO2 reduction reaction (CO2RR) can minimize carbonate formation and eliminate crossover, thereby improving long-term stability enhancing single-pass carbon efficiency (SPCE). However, the kinetically favored hydrogen evolution (HER) is generally predominant under acidic conditions. This paper describes confinement of a local alkaline environment for efficient CO2RR in strongly electrolyte through manipulation mass transfer processes well-designed hollow-structured Ag@C...
The electronic characteristics of arsenene-graphene van der Waals (vdW) heterostructures are studied by using first-principles methods. results show that a linear Dirac-like dispersion relation around the Fermi level can be quite well preserved in vdW heterostructures. Moreover, p-type Schottky barrier (0.18 eV) to n-type (0.31 transition occurs when interlayer distance increases from 2.8 4.5 Å, which indicates tuned effectively
We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black blue phosphorenes. find that such can be understood terms a simple model based on Hund's rule. The TM-doped phosphorenes with Ti, V, Cr, Mn, Fe Ni show dilute semiconductor (DMS) while those Sc Co nonmagnetic properties. On other hand, Mn DMS properties, Ti half-metal whereas doped systems identify...
Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, VI elements. We find that properties are drastically modified by number valence electrons in dopant atoms. The dopants an even enable phosphorenes to have a metallic feature, while odd retain semiconducting feature. This even-odd oscillating behavior is attributed peculiar bonding...
We have investigated, by means of ab initio calculations, the electronic and magnetic structures zigzag edge phosphorene nanoribbons (ZPNRs) with various widths. The stable state was found in pristine ZPNRs allowing systems to be spin-polarized. ground prefers ferromagnetic order same but antiferromagnetic between two opposite edges. magnetism arises from dangling bond states as well localized π-orbital states. presence a is crucial formation ZPNRs. hydrogenated get nonmagnetic...
Based on density functional theory, the characteristics of n- and p-type impurities are investigated firstly by means group V VII atoms substituting sulfur in SnS2 monolayer nanosheets. Numerical results show that formation energy transition levels depend highly atomic size electronegativity impurity atom. The energies increase with increasing atom for each considered doping case. For atom-doped nanosheet systems, calculations level indicate N, P or As is not effective conductivity. However,...
The Cu-Al composite material possesses a large potential value in practical application due to its excellent properties. Whereas the Cu/Al interface is an inevitable issue be solved both experimentally and theoretically. Thus, effects of temperature, pressure on atomic interdiffusion along direction perpendicular Cu(1 1 0)/Al solid-liquid have been investigated by using molecular dynamics (MD) method with embedded (EAM) potentials. results indicate that diffusion coefficients Cu Al atoms...
Based on first-principles calculations, highly efficient multifunctional single-atom catalysts are realized by modifying the basal plane of unifunctional 1T′-MoS 2 with supported transition-metal single atoms that create new active sites.