A5101748243- MXene and MAX Phase Materials
- 2D Materials and Applications
- Graphene research and applications
- Boron and Carbon Nanomaterials Research
- Ferroelectric and Negative Capacitance Devices
- Advanced Photocatalysis Techniques
- Supercapacitor Materials and Fabrication
- Energetic Materials and Combustion
- Gas Sensing Nanomaterials and Sensors
- High-pressure geophysics and materials
- Advancements in Battery Materials
- Advanced Memory and Neural Computing
- Membrane Separation and Gas Transport
- Thermal and Kinetic Analysis
- Superconductivity in MgB2 and Alloys
- Diamond and Carbon-based Materials Research
- Hydrogen Storage and Materials
- Nonlinear Optical Materials Research
- Metal and Thin Film Mechanics
- Nanocluster Synthesis and Applications
- Advanced Thermoelectric Materials and Devices
- Quantum Dots Synthesis And Properties
- Inorganic Fluorides and Related Compounds
- Advanced ceramic materials synthesis
- Advanced Battery Materials and Technologies
Henan University of Science and Technology
2016-2025
Luoyang Institute of Science and Technology
2015-2017
State Council of the People's Republic of China
2015-2017
Henan University of Technology
2016
Sichuan University
2006-2009
International Centre for Materials Physics
2009
Chinese Academy of Sciences
2009
Chinese Academy of Engineering
2009
Institute of Fluid Physics
2009
Motivated by the recent realization of two-dimensional nanomaterials as gas sensors, we have investigated adsorption molecules (SO<sub>2</sub>, NO<sub>2</sub>, HCN, NH<sub>3</sub>, H<sub>2</sub>S, CO, NO, O<sub>2</sub>, H<sub>2</sub>, CO<sub>2</sub>, and H<sub>2</sub>O) on graphitic GaN sheet (PL-GaN) using density functional theory calculations.
Abstract The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. hardness is 12.71 GPa, which relatively softer easily machinable compared to the other borides. analysis band structure density (DOS) states indicates that has a metallic nature. electron localization function (ELF) shows Mo-B bond polar covalent with short distance, may increase stability compound. calculation phonon frequencies confirms dynamical MoAlB. Optical...
The adsorption and electronic properties of molecules (NO, H2S, SO2, NO2, NH3, N2, CO, CH4, CO2, H2O) on the C6N7 monolayer were systematically studied to explore possibilities C6N7-based toxic gas sensor scavenger by using first-principles methods. We found only NO, SO2 are adsorbed with high strength (ranging -0.853~-0.931 eV), meanwhile other all weak physisorption Ead -0.193~-0.547 eV. NO H2S could remarkably affect monolayer, indicating it is highly sensitive selective towards H2S....
Properties of gas molecules (NO, NH3, and NO2) adsorbed on two-dimensional GaN with a tetragonal structure (T-GaN) are studied using first-principles methods. Adsorption energy, adsorption distance, Hirshfeld charge, electronic properties, electric conductivity, recovery time calculated. It is found that these three all chemisorbed the T-GaN reasonable energies apparent charge transfer. The properties present dramatic changes after NO2 NO molecules, especially its but NH3 molecule hardly...
Ag–Au bimetallic clusters have demonstrated extreme sensitivity, which can be theoretically explained by the conductivity change of induced absorption process, to molecules such as CO, H2S, and so forth. Recently, a 13-atom alloy quantum cluster (Ag7Au6) has been experimentally synthesized characterized. Here, adsorption HCN, NO on Ag7Au6 was investigated using density functional theory calculations in terms geometric, energetic, electronic properties exploit its potential applications gas...
The potential application of the B3S monolayer with and without Li decorated as hydrogen storage materials (HSMs) were studied using DFT calculations. We found that interactions between H2 molecule pure is too tiny to meet requirements optimal HSMs. large binding energy (3.00–3.30 eV) atoms on effectively hinders clustering. adsorption per for molecules Li-decorated moderate 0.167 0.208 eV, electrostatic nature monolayers found. have high gravimetric volumetric capacity 7.7 wt% 94.8 g/L,...
The effective separation and capture of CO2 over C2H2 CH4 via T-C3N2 monolayer membranes modulated by strain, charge, their synergistic effect was realized using molecular dynamics simulations density functional theory calculations. strained exhibits high permeability 2.15 × 107 2.32 GPU at 300 K in the CO2/C2H2 CO2/CH4 separation. introduction negative charges is a promising approach for improving performance due to breaking trade-off effects, that is, not only enhanced (2.94–3.07) ×107 but...