已发表成果:
WOK 论文 64 篇;中文核心 6 篇;
Strain effects on the lattice thermal conductivity of monolayer CrOCl: A first-principles study
SiFeN<sub>6</sub>-graphene: A promising dual-atom catalyst for enhanced CO<sub>2</sub>-to-CH<sub>4</sub> conversion
Exploring High-Valence Element Doping in Llzo Electrolytes: Effects on Phase Transition and Lithium-Ion Conductivity
Effect of boron content on the electrochemical properties of layered Li<sub>x</sub>(B<sub>y</sub>C<sub>1-y</sub>)<sub>2</sub> anodes with 5-, 6-, and 8-membered-ring structure
First-Principles Insight into the Impact of Oxygen Substitution in Na<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>2</sub>F<sub>3</sub> Cathodes on the Structural Evolution, Redox Mechanism, and Na-Ion Migration
NiB monolayer: A topological metal with high NORR electrocatalytic perfomance
Sifen6-Graphene: A Promising Dual-Atom Catalyst for Enhanced Co2-to-CH4 Conversion
Room-temperature ferromagnetic half metal in (C, Mn) co-doped orthorhombic ZnO with large magneto-crystalline anisotropy energy
Si-Doped Nitrogenated Holey Graphene (C<sub>2</sub>N) as a Promising Gas Sensor for O-Containing Volatile Organic Compounds (VOCs) and Ammonia
Selective Oxidation of CH<sub>4</sub> to CH<sub>3</sub>OH by Transition-Metal Single-Atom-Embedded N-Doped Graphene Catalysts with Oxidants N<sub>2</sub>O and O<sub>2</sub>: Oxygen Adsorption Energy as an Activity Descriptor
Hydrogenated Si-doped g-C3N4: Promising electrocatalyst for CO2 capture and conversion
Selective Oxidation of CH4 to CH3OH by Transition-Metal Single-Atom-Embedded N-Doped Graphene Catalysts with Oxidants N2O and O2: Oxygen Adsorption Energy as an Activity Descriptor
Selective spin injection of g-SiC6 monolayer for dioxygen activation
<i>Cmc</i>2<sub>1</sub>-CdO: Emerging direct band gap semiconductor with ultrahigh mobility and enhanced visible-light optical absorptions
Exploiting the Momentum Distribution in Atomically Confined Plasmonic Fields by Inelastic Scatterings
Chemical Bonding and Activity of Atomically Dispersed Silicon in Two- and Three-Dimensional Materials
High-density Fe single atoms anchored on D-2-Fe2C12 monolayer materials for N2 reduction to NH3 with high activity and selectivity
Deep learning interatomic potential for Ca-O system at high pressure
Hydrogenated Si-Doped G-C3n4: Promising Electrocatalyst for Co2 Capture and Conversion
Selective Spin Injection of G-Sic6 Monolayer for Dioxygen Activation
Formation of oxygen vacancies in Li-rich Mn-based cathode material Li1.167Ni0.167Co0.167Mn0.5O2
High-efficiency and selective capture of nitric oxide by fluorine-modified carbon nitride: A DFT investigation
First-principles study of direct band gap semiconductors XS2 (X = Zr and Hf) with orthorhombic symmetry
Monolayer MSi2P4 (M = V, Nb, and Ta) as Highly Efficient Sulfur Host Materials for Lithium-Sulfur Batteries
Charge Compensation Mechanisms and Oxygen Vacancy Formations in LiNi1/3Co1/3Mn1/3O2: First-Principles Calculations
Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions
High-Density Fe Single Atoms Anchored on 2d-Fe2c12 Monolayer Materials for N2 Reduction to Nh3 with High Activity and Selectivity
Exploring Highly Efficient Dual-Metal-Site Electrocatalysts for Oxygen Reduction Reaction by First Principles Screening
Sn-Doped Black Phosphorene for Enhancing the Selectivity of Nitrogen Electroreduction to Ammonia
Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)(6) for Sodium-Ion Batteries: First-Principles Calculations
Unraveling the Catalytic Performance of the Nonprecious Metal Single-Atom-Embedded Graphitic s-Triazine-Based C3N4 for CO2 Hydrogenation
Electronic structures and defect properties of lithium-rich manganese-based ternary material Li1.208Ni0.333Co0.042Mn0.417O2
First-Principles Observation of Bonded 2D B4C3 Bilayers
Strain modulated quantum spin Hall effect in monolayer NiB
Single Mn Atom Anchored on Nitrogen-Doped Graphene as a Highly Efficient Electrocatalyst for Oxygen Reduction Reaction
Tunable Electric and Magnetic Properties of Transition Metal@NxCy-Graphene Materials by Different Metal and Defect Types
Boosting the Electrocatalytic Activity of Fe-Co Dual-Atom Catalysts for Oxygen Reduction Reaction by Ligand-Modification Engineering
Computational screening of efficient graphene-supported transition metal single atom catalysts toward the oxygen reduction reaction
Tackling the Inertness of CO2: Facile Activation and Electroreduction on the Metal-Free SiN4C4 Monolayer Sheet
Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2
Interface Magnetism in Topological Armchair/Cove-Edged Graphene Nanoribbons
Rational integration of spatial confinement and polysulfide conversion catalysts for high sulfur loading lithium-sulfur batteries
Spin Polarization-Induced Facile Dioxygen Activation in Boron-Doped Graphitic Carbon Nitride
Perfect spin-filtering in p-aminophenol functionalized zigzag graphene nanoribbons: The role of sp(3) hybridized nitrogen
Covalent organic framework with high capacity for the lithium ion battery anode: insight into intercalation of Li from first-principles calculations
Tunable Single-Photon Emission by Defective Boron-Nitride Nanotubes for High-Precision Force Detection
MoS2 nanoflower supported Pt nanoparticle as an efficient electrocatalyst for ethanol oxidation reaction
Family-dependent magnetism in atomic boron adsorbed armchair graphene nanoribbons
Ultrahigh conductivity of graphene nanoribbons doped with ordered nitrogen
Insights into the adsorption mechanism and dynamic behavior of tetracycline antibiotics on reduced graphene oxide (RGO) and graphene oxide (GO) materials
Improving the Oxygen Reduction Reaction Activity of FeN4-Graphene via Tuning Electronic Characteristics
Silicene adsorption on the bismuth-passivated Si(111)3×3 surface: A first-principles study
Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries
Monitoring Reaction Paths Using Vibrational Spectroscopies: The Case of the Dehydrogenation of Propane toward Propylene on Pd-Doped Cu(111) Surface
Mechanical and Optical Properties of a Novel Diamond-Like Si(C equivalent to C-C6H4-C equivalent to C)(4) Single-Crystalline Semiconductor: a First-Principles Study
Electronic Properties of Vanadium Atoms Adsorption on Clean and Graphene-Covered Cu(111) Surface
Tunable Electronic and Magnetic Properties of Graphene-Embedded Transition Metal-N4 Complexes: Insight From First-Principles Calculations
Ammonia Electrosynthesis with High Selectivity under Ambient Conditions via a Li+ Incorporation Strategy
Superlight and Superflexible Three-Dimensional Semiconductor Frameworks A(X equivalent to Y)(4) ( A = Si, Ge; X/Y = C, B, N) with Tunable Optoelectronic and Mechanical Properties from First-Principles
Semiconductive Copper(I)-Organic Frameworks for Efficient Light-Driven Hydrogen Generation Without Additional Photosensitizers and Cocatalysts
Si(C~C)4-Based Single-Crystalline Semiconductor: Diamond-like Superlight and Superflexible Wide-Bandgap Material for the UV Photoconductive Device
The O, OH and OOH-assisted selective coupling of methanol on Au-Ag(111)
Insight into mechanism and selectivity of propane dehydrogenation over the Pd-doped Cu(111) surface
Realizing semiconductor to metal transition in graphitic ZnO and MoS2 nanocomposite with external electric field
富锂锰基三元材料Li1.167Ni0.167Co0.167Mn0.5O2中的氧空位形成
物理学报,1000-3290,2022-09-05.富锂锰基三元材料Li1.167Ni0.167Co0.167Mn0.5O2中的氧空位形成:第一性原理计算
物理学报,1000-3290,2022-05-25.Li3N与Na3P的物理性质的对比研究
厦门大学学报(自然科学版),0438-0479,2022-03-28.富锂锰基三元材料Li1.208Ni0.333Co0.042Mn0.417O2的电子结构和缺陷性质
物理学报,1000-3290,2021-06-29.类单晶硅结构Si(C≡C―C6H4―C≡C)4新材料的力学与光学性质:第一性原理研究
物理化学学报,1000-6818,2018-3-15.类单晶硅结构Si(C≡C―C<sub>6</sub>H<sub>4</sub>―C≡C)<sub>4</sub>新材料的力学与光学性质:第一性原理研究
物理化学学报,1000-6818,2018.