080501-材料物理与化学

材料的理论计算

2011-09--2017-06   西安交通大学   博士学位
2007-09--2011-06   郑州大学   学士学位

   

2021-11~现在, 中国科学院宁波材料技术与工程研究所, 副研究员
2019-07~2021-11,中国科学院物理研究所, 博士后
2017-07~2019-07,中国科学院高能物理研究所, 博士后
2011-09~2017-06,西安交通大学, 博士学位
2007-09~2011-06,郑州大学, 学士学位

   

（1） Capacitive deionization of uranium mediated by dioxygen functionalities in the C = O = C = O segment of polyacrylic acid-functionalized graphene aerogel, Chem. Eng. J., 2024, 第 4 作者
（2） Highly efficient photoelectrocatalytic oxidation of arsenic( iii ) with a polyoxometalate-thiacalix[4]arene-based metal���organic complex-modified bismuth vanadate photoanode., Green Chem., 2024, 第 4 作者
（3） Enhanced uranium extraction via charge dynamics and interfacial polarization in MoS2/GO heterojunction electrodes, Small, 2024, 第 3 作者
（4） Ni、Fe 杂质在 LBE 中的化学行为的深度势能分子动力学研究, 原子能科学技术, 2023, 第 2 作者
（5） Effects of fission product doping on the structure, electronic structure, mechanical and thermodynamic properties of uranium monocarbide: A first-principles study, Nucl. Eng. Technol., 2023, 第 2 作者
（6） Boosting Hydrogen Evolution in Neutral Medium by Accelerating Water Dissociation with Ru Clusters Loaded on Mo2CTx MXene., Adv. Funct. Mater., 2023, 第 3 作者
（7） Machine-Learning-Driven Simulations on Microstructure, Thermodynamic Properties, and Transport Properties of LiCl-KCl-LiF Molten Salt, Artif. Intell. Chem., 2023, 第 2 作者
（8） FLiNaK–ThF4的微观结构及热力学性质的深度势能分子动力学研究, 中国科学：化学, 2023, 第 2 作者
（9） Superconductive materials with MgB2-like structures from data-driven screening, 2022, 第 2 作者
（10） Superconductivity in Mo-P compounds under pressure and in double-Weyl semimetal Hex-MoP2, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 第 2 作者
（11） Two tetravalent uranium silicate and germanate crystals with three membered single-ring by molten salt method: K2USi3O9 and Cs2UGe3O9, Chin. Chem. Lett., 2022, 第 3 作者
（12） Single-Layer Dititanium Oxide Ti2O MOene: Multifunctional Promises for Electride, Anode Materials, and Superconductor, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 第 2 作者
（13） Theoretical investigation of Ti2B monolayer as powerful anode material for Li/Na batteries with high storage capacity, APPLIED SURFACE SCIENCE, 2021, 第 3 作者
（14） Thermally induced band hybridization in bilayer-bilayer MoS2/WS2 heterostructure, Thermally induced band hybridization in bilayer-bilayer MoS2/WS2 heterostructure*, CHINESE PHYSICS B, 2021, 第 2 作者
（15） Local Kondo scattering in 4d-electron RuOx nanoclusters on atomically-resolved ultrathin SrRuO3 films, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 第 2 作者
（16） High-Throughput Screening of Element-Doped Carbon Nanotubes Toward an Optimal One-Dimensional Superconductor, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 第 1 作者
（17） Black potassium titanate nanobelts: Ultrafast and durable aqueous redox electrolyte energy storage, JOURNAL OF POWER SOURCES, 2021, 第 2 作者
（18） Spatially indirect intervalley excitons in bilayer WSe2, 2021, 第 3 作者
（19） Electron-phonon coupling superconductivity in two-dimensional orthorhombic MB6 (M = Mg, Ca, Ti, Y) and hexagonal MB6 (M = Mg, Ca, Sc, Ti), Phys. Rev. Mater., 2020, 第 1 作者
（20） Electron-phonon coupling superconductivity in 2D orthorhombic MB6 (M=Mg, Ca) and hexagonal MB6 (M=Mg, Ca, Sc, Ti, Sr, Y), 2020, 第 1 作者
（21） Superconductivity in predicted two dimensional XB6 (X = Ga, In), JOURNAL OF MATERIALS CHEMISTRY C, 2020, 第 2 作者
（22） YS2 monolayer as a high-efficient anode material for rechargeable Li-ion and Na-ion batteries, SOLID STATE IONICS, 2020, 第 2 作者
（23） Two-dimensional tetragonal Ti2BN: A novel potential anode material for Li-ion batteries, APPLIED SURFACE SCIENCE, 2020, 第 2 作者
（24） Physical design of multipurpose physics neutron diffractometer for the CSNS, NUCLEAR INST. AND METHODS IN PHYSICS RESEARCH, A, 2019, 第 7 作者
（25） Prediction of phonon-mediated superconductivity in two-dimensional Mo2B2, JOURNAL OF MATERIALS CHEMISTRY C, 2019, 第 2 作者
（26） Novel two-dimensional tetragonal vanadium carbides and nitrides as promising materials for Li-ion batteries, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 第 2 作者
（27） RGO induced one-dimensional bimetallic carbide nanorods: An efficient and pH-universal hydrogen evolution reaction electrocatalyst, NANO ENERGY, 2019, 第 2 作者
（28） Understanding of transition metal (Ru, W) doping into Nb for improved thermodynamic stability and hydrogen permeability: density functional theory calculations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 第 4 作者
（29） Emergence of superconductivity in a Dirac nodal-line Cu2Si monolayer: ab initio calculations, JOURNAL OF MATERIALS CHEMISTRY C, 2019, 第 3 作者
（30） Novel structures of two-dimensional tungsten boride and their superconductivity, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 第 2 作者
（31） Tetragonal and trigonal mo2b2 monolayers: two new low-dimensional materials for li-ion and na-ion batteries, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 第 1 作者
（32） Monolayer Zr2B2: A promising two-dimensional anode material for Li-ion batteries, APPLIED SURFACE SCIENCE, 2019, 第 2 作者
（33） Hexagonal M2C3 (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility, JOURNAL OF MATERIALS CHEMISTRY C, 2018, 第 2 作者
（34） Understanding the Effect of Local Short-Range Ordering on Lithium Diffusion in Li1.3Nb0.3Mn0.4O2 Single-Crystal Cathode, CHEM, 2018, 第 5 作者
（35） Superconductivity in two-dimensional phosphorus carbide (beta(o)-PC), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 第 3 作者
（36） Square transition-metal carbides mc6 (m = mo, w) as stable two-dimensional dirac cone materials, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 第 3 作者
（37） First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides, PHYSICAL REVIEW B, 2018, 第 2 作者
（38） Hexagonal Ti2B2 monolayer: a promising anode material offering high rate capability for Li-ion and Na-ion batteries, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 第 1 作者
（39） Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides, JOURNAL OF APPLIED PHYSICS, 2017, 第 4 作者
（40） First-principles study of water reacting with the (110) surface of uranium mononitride, JOURNALOFNUCLEARMATERIALS, 2017, 第 1 作者
（41） Surface properties of NpO2 and water reacting with stoichiometric and reduced NpO2 (111), (110), and (100) surfaces from ab initio atomistic thermodynamics, SURFACE SCIENCE, 2016, 第 1 作者
（42） Adsorption of uranyl species on hydroxylated titanium carbide nanosheet: A first-principles study, JOURNAL OF HAZARDOUS MATERIALS, 2016, 第 6 作者
（43） Adsorption and dissociation of H2O on the (001) surface of uranium mononitride: energetics and mechanism from first-principles investigation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016, 第 1 作者
（44） Theoretical investigation on the solution behaviors of Ba and Zr in uranium dinitride, SCIENCE CHINA-CHEMISTRY, 2015, 第 5 作者
（45） Theoretical Investigation on Incorporation and Diffusion Properties of Xe in Uranium Mononitride, JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 第 5 作者
（46） First-principles study of water adsorption and dissociation on the UO2 (111), (110) and (100) surfaces, JOURNAL OF NUCLEAR MATERIALS, 2014, 第 1 作者
（47） First-Principles Study of Barium and Zirconium Stability in Uranium Mononitride Nuclear Fuels, JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 第 3 作者
（48） First-Principles Study of Water Reaction and H-2 Formation on UO2 (111) and (110) Single Crystal Surfaces, JOURNAL OF PHYSICAL CHEMISTRY C, 2014, 第 1 作者
（49） Evolution of atoms with special coordination number in beta-SiC with temperature, JOURNAL OF NUCLEAR MATERIALS, 2013, 第 6 作者

   

（ 1 ） 熔盐环境对核燃料中关键金属离子的化学行为影响, 参与, 国家任务, 2023-01--2026-12
（ 2 ） 铀、钚碳化物及铀钚混合碳化物的结构、物性和中子辐照损伤的理论研究, 负责人, 国家任务, 2022-01--2024-12
（ 3 ） 锕系团簇金属有机框架材料的合成及其去除放射性UO22+和TcO4-研究, 参与, 国家任务, 2022-01--2025-12
（ 4 ） LBE关键杂质的溶解度与热力学分析, 参与, 境内委托项目, 2022-01--2023-12