A5004866380- Graphene research and applications
- Catalytic Processes in Materials Science
- Advanced Photocatalysis Techniques
- MXene and MAX Phase Materials
- Advancements in Battery Materials
- Electrocatalysts for Energy Conversion
- Gas Sensing Nanomaterials and Sensors
- 2D Materials and Applications
- Nanomaterials for catalytic reactions
- Hydrogen Storage and Materials
- ZnO doping and properties
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Chemical Sensor Technologies
- Catalysis and Oxidation Reactions
- Thermal properties of materials
- Supercapacitor Materials and Fabrication
- Semiconductor materials and devices
- Mesoporous Materials and Catalysis
- Advanced Thermoelectric Materials and Devices
- TiO2 Photocatalysis and Solar Cells
- Electronic and Structural Properties of Oxides
- Boron and Carbon Nanomaterials Research
- Advanced Thermodynamics and Statistical Mechanics
Zhengzhou Normal University
2015-2024
Henan Normal University
2018-2023
Xinxiang University
2018
Zhengzhou University
2017
Electrochemical N2 reduction reaction (NRR) is a promising approach for NH3 production under mild conditions. Herein, the catalytic performance of 3d transition metal (TM) atoms anchored on s-triazine-based g-C3N4 (TM@g-C3N4) in NRR systematically investigated by density functional theory (DFT) calculations. Among these TM@g-C3N4 systems, V@g-C3N4, Cr@g-C3N4, Mn@g-C3N4, Fe@g-C3N4, and Co@g-C3N4 monolayers have lower ΔG(*NNH) values, especially V@g-C3N4 monolayer has lowest limiting potential...
This study explores the metal Co- and nonmetal-atom-codoped graphene (CoNMx-graphene, x = 1–3 NM N, Si, P) as substrates for CO oxidation reactions. By density functional theory calculations, we show formation mechanism of CoNM3-graphene configurations their corresponding electronic structures magnetic properties. On sheets, adsorbed O2 is more stable than that molecule serves reactive species. Besides, coadsorption CO/O2 (or 2CO) has larger adsorption energies those isolated molecules,...
By the density functional theory (DFT) calculations, formation geometries, electronic structures and catalytic properties of metal Pt nonmetal (NM) atom-co-modified graphene (Pt–3NM–graphene, NM = N, Si, P) as reactive substrates were investigated.
Research into suitable substrate-supported single-atom catalysts has become a major challenge for electrochemical sensors and energy devices. Firstly, we investigate the adsorption properties of metal atoms (MA = Fe, Co, Ni, Cu Al) on pristine defective BC3 sheets through using first-principles calculations. It is found that MA-doped configurations (MA-BC3) are quite stable at high temperature positively charged MAs as surface active sites can effectively regulate stability reactive gases....
Graphene-like BC<sub>3</sub> monolayer as a new semiconducting nanomaterial has many unique properties.
Integration of graphene-like carbon nitride materials is essential for nanoelectronic applications. Using density-functional theory (DFT), we systematically investigate the structural, electronic and optical properties a s-triazine-based g-C3N4/C3N heterostructure under different modified conditions. The van der Waals (vdWH) formed has an indirect bandgap with type-II band alignment structures can be tuned from to type-I by applying biaxial strains external electric fields (Efield). Compared...
The formation geometries, electronic structures and catalytic properties of monovacancy divacancy graphene sheets with two embedded Fe dopants (2Fe-MG 2Fe-DG) have been systematically investigated using the first-principles calculations.
Graphene-like BC<sub>3</sub> monolayer is a new two-dimensional nanomaterial with many unique properties, but still largely unknown.
Metal-free catalysts have attracted more attention due to their highly active in catalytic oxidation reactions. The electronic structure and property of BC3 sheet are investigated by using first-principles calculations. It is found that the as surface can effectively regulate adsorptive stability reactive gases. Besides, possible reaction processes for CO on comparably analysed through different mechanisms, which include Eley–Rideal (ER), Langmuir–Hinshelwood (LH) termolecular (TER). In...
Electrochemical reduction of the naturally abundant nitrogen (N2) under ambient conditions is a promising way ammonia (NH3) synthesis, while development highly active, stable and low-cost catalyst...
By density functional theory (DFT) calculations, it is found that the single-atom Fe anchored three Si modified defective graphene (3Si-graphene-Fe) exhibits high stability, and this system semiconducting property has non-magnetic moment. Besides most stable configurations, electronic structures magnetic properties of adsorbed species (O2, CO, 2CO CO/O2) on 3Si-graphene-Fe systems are comparably discussed. The adsorption O2 more than CO molecule coadsorption CO/O2 larger energy isolated one....
The adsorption geometries of CH[Formula: see text] species (x = 0, 1, 2, 3 and 4) on the metal embedded graphene (M–graphene) substrates change in electronic structure magnetic property systems are analyzed using first-principles calculations. calculated results show that doped atoms can provide transferred electrons to neighboring carbon at defective site thus exhibit positive charges, as well turning sensing M–graphene for detecting species. Compared with adsorbed CH , C, 2 more stability...