A5082947595- 2D Materials and Applications
- Graphene research and applications
- MXene and MAX Phase Materials
- Catalytic Processes in Materials Science
- Advancements in Battery Materials
- Perovskite Materials and Applications
- Advanced Photocatalysis Techniques
- Electrocatalysts for Energy Conversion
- Boron and Carbon Nanomaterials Research
- Chalcogenide Semiconductor Thin Films
- Gas Sensing Nanomaterials and Sensors
- ZnO doping and properties
- Ga2O3 and related materials
- GaN-based semiconductor devices and materials
- Ammonia Synthesis and Nitrogen Reduction
- Topological Materials and Phenomena
- Nanomaterials for catalytic reactions
- Advanced Thermoelectric Materials and Devices
- Molecular Junctions and Nanostructures
- Supercapacitor Materials and Fabrication
- Quantum Dots Synthesis And Properties
- Surface and Thin Film Phenomena
- Quantum and electron transport phenomena
- Semiconductor materials and devices
- Hydrogen Storage and Materials
Henan Normal University
2015-2024
Soochow University
2024
Xinxiang University
2016-2021
Zhengzhou Normal University
2011-2020
University of Hong Kong
2003-2017
Shanghai Jiao Tong University
2017
Collaborative Innovation Center of Advanced Microstructures
2017
State Council of the People's Republic of China
2015-2016
Materials Research Center
2015-2016
Quantum (Australia)
2015-2016
The catalytic oxidation of CO on Pt/X-graphene (X = "pri" for pristine- or "SV" defective-graphene with a single vacancy) is investigated using the first-principles method based density functional theory. In contrast to Pt atom pristine graphene, vacancy defect in graphene strongly stabilizes adatom and makes more positively charged, which helps weaken adsorption facilitates O(2) adsorption, thus enhancing activity alleviating poisoning platinum catalysts. reaction Pt/SV-graphene has low...
Molecular-beam epitaxy of ultrathin β-tellurium layers on highly oriented pyrolytic graphite.
Toxic gaseous SO2 adsorption on O-terminated M2CO2 (M = Sc, Hf, Zr, and Ti) monolayers has been studied by means of first-principle calculations. It is demonstrated that monolayer Sc2CO2 most preferred for the molecule with suitable strength apparent charge transfer. Moreover, electronic conductivity displays a sharp increase after SO2. In particular, can be further enhanced or weakened applying tensile strains controlling external fields, which greatly desirable to realize capture...
The binding of a single metal atom (Pt, Pd, Au, and Sn) nearby single-vacancy (SV) on the graphene is investigated using first-principles density-functional theory. On pristine (pri-graphene), Pt, Sn prefer to be adsorbed at bridge site, while Au prefers top site. with (SV-graphene), all atoms trapped vacancy site appear as dopants. However, trapping abilities SV-graphene are varied for different atoms, i.e., Pt Pd have larger zones than do others. diffusion barrier much higher that...
Monolayer (ML) transition metal dichalcogenides (TMDs) are of great research interest due to their potential use in ultrathin electronic and optoelectronic applications. They show promise new concept devices spintronics valleytronics. Here we present a growth study by molecular-beam epitaxy ML sub-ML MoSe2, an important member TMDs, revealing its unique characteristics as well the formation processes domain boundary (DB) defects. A dramatic effect temperature post-growth annealing on DB is uncovered.
The reduction of N2 molecules to NH3 is a very challenging task in chemistry. electrocatalytic nitrogen reaction (NRR) promising technology for synthesis. By using first-principles calculation, new class single-atom catalysts (SACs), graphdiyne coordinated single transition metal atoms (TM@GDY, TM = Sc-Zn, Y-Cd, and La-Hg) were designed, the NRR catalytic character TM@GDY was systematically investigated. results demonstrated that some (TM Ti, V, Fe, Co, Zr, Rh, Hf) monolayers exhibit better...
Photodetectors based on anisotropic materials are attracting lots of attention. This research systematically investigates the photoresponse photodetectors two-dimensional WSe2/MoSe2 lateral heterostructure through quantum transport simulations. The direction is crucial for photocurrent. In armchair direction, photocurrent sensitive to ultraviolet light, while in zigzag cyan light significant. magnitude 79 times larger than that direction. extinction ratio (ER) also exhibits strong anisotropy...
Oxidized graphene as the reactive support can control stability and reactivity of a single-atom Pt catalyst for CO oxidation.
The geometry, electronic structure, and catalytic properties of Pt catalyst supported on the nonmetal doped-graphene (denoted as D-graphene, where D represents B, Si, O P dopant) substrates are investigated using first-principles method. atoms (NA) have small adsorption energies prefer to be adsorbed at bridge site pristine graphene. In contrast, they anchored vacancy dopants form stable D-graphene. NA can modify local surface curvature graphene therefore regulate chemical activity which...
The geometric, electronic and catalytic characters of Fe atom embedded graphene (including monovacancy divacancy) are investigated using the first-principles method, which gives a reference on designing graphene-based catalysts for CO oxidation.
The geometrical, electronic, and optical properties of the PtS2/MoTe2 heterostructure are systematically investigated based on density functional theory (DFT) calculations. indirect bandgap (0.93 eV) shows high dynamical mechanical stability at room temperature. Type-II band alignment system facilitates separation photogenerated electrons holes interface. Biaxial strain external electric field (Efield) can not only induce transition from type-II to type-I, but also realize...
Evolution of Schottky barriers <italic>Φ</italic><sub>Bp</sub> and <italic>Φ</italic><sub>Bn</sub> in graphene/WS<sub>2</sub> heterostructures as a function external electric field.
Monolayer (ML) transition-metal dichalcogenides exist in different phases, such as the hexagonal (2H) and distorted octahedral or monoclinic (1T') phases. The structures show vastly properties. For example, 2H MoTe2 ML is a direct-gap semiconductor while 1T' semi-metal. It has been suggested that formation energies between differ very little, so there high chance to tune of thereby bring new applications phase-change electronics. In this work, we report growth both by molecular-beam epitaxy...
The electronic and magnetic properties of n- p-type impurities by means group V VII atoms substituting sulfur in a MoS<sub>2</sub> monolayer were investigated using first-principles methods based on density functional theory.