070304-物理化学

计算化学
多相催化

2002-09--2005-10   中国科学院山西煤炭化学研究所   博士学位
1999-09--2002-07   吉林大学理论化学研究所   硕士学位
1995-09--1999-07   太原理工大学   学士学位

   

2005-10~现在, 中国科学院山西煤炭化学研究所, 副研究员
2002-09~2005-10,中国科学院山西煤炭化学研究所, 博士学位
1999-09~2002-07,吉林大学理论化学研究所, 硕士学位
1995-09~1999-07,太原理工大学, 学士学位

   

（1） 山西省优秀博士论文, , 省级, 2006

   

（1） Tuning Surface-Electron Spins on Fe3O4 (111) through Chemisorption of Carbon Monoxide, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2022, 第 1 作者
（2） The role of ligands in pressure-induced phase transition of gold nanoribbons, PHASE TRANSITIONS, 2021, 第 5 作者
（3） DFT study on H2 and H adsorption and the electronic properties of single atom Cu modified Fe (1 1 1) surface, APPLIED SURFACE SCIENCE, 2020, 第 7 作者
（4） Mechanism of Graphene Formation via Detonation Synthesis: A DFTB Nanoreactor Approach, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 第 5 作者
（5） CO Self-Promoting Hydrogenation on CO-Saturated Ru(0001): A New Theoretical Insight into How H-2 Participates in CO Activation, JOURNAL OF PHYSICAL CHEMISTRY C, 2019, 第 3 作者
（6） Morphology and Reactivity Evolution of HCP and FCC Ru Nanoparticles under CO Atmosphere, ACS CATALYSIS, 2019, 第 5 作者
（7） DFT Study on H2 and H Adsorption and the Electronic Properties of Single Atom Cu Modified Fe (111) Surface, Applied Surface Science, 2019, 第 1 作者
（8） Prediction on morphologies and phase equilibrium diagram of iron oxides nanoparticles, APPLIED SURFACE SCIENCE, 2019, 第 5 作者
（9） A combined computational and experimental study of the adsorption of sulfur containing molecules on molybdenum disulfide nanoparticles, JOURNAL OF MATERIALS RESEARCH, 2018, 第 6 作者
（10） 铁酸锌（311）表面结构的密度泛函理论研究, Surface structure of zinc ferrite(311)—A density functional theory study, 燃料化学学报, 2018, 第 2 作者
（11） Intercalation Mechanisms of Fe Atoms underneath A Graphene Monolayer on Ru(0001), JOURNAL OF PHYSICAL CHEMISTRY C, 2018, 第 5 作者
（12） The role of water on the selective decarbonylation of 5-hydroxymethylfurfural over Pd/Al2O3 catalyst: Experimental and DFT studies, APPLIED CATALYSIS B-ENVIRONMENTAL, 2017, 第 2 作者
（13） Predicting the structural and electronic properties of transition metal monoxides from bulk to surface morphology, CATALYSIS TODAY, 2017, 第 6 作者
（14） Insight into the structure and energy of Mo27SxOy clusters, RSC ADVANCES, 2017, 第 2 作者
（15） Predicting the structural and electronic properties of transition metalmonoxides from bulk to surface morphology, Catalysis Today, 2017, 第 1 作者
（16） Adsorption and dissociation of H2O and CO2 on the clean and O-pre-covered Ru(0001) surface, APPLIED CATALYSIS A-GENERAL, 2017, 第 4 作者
（17） Morphology control of K2O promoter on Hägg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition, Catalysis Today, 2016, 第 6 作者
（18） Morphology control of K2O promoter on Hagg carbide (x-Fe5C2) under Fischer-Tropsch synthesis condition, CATALYSIS TODAY, 2016, 第 6 作者
（19） 用于褐煤加氢裂解的铁硫化物催化剂结构与电子态的理论研究, A Theoretical Study on the Structure and Electronic State of FeS Catalysts for the Hydro-cracking Reaction of Lignite, 科技资讯, 2016, 第 1 作者
（20） When density functional approximations meet iron oxides, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 第 5 作者
（21） High coverage adsorption and co-adsorption of CO and H-2 on Ru(0001) from DFT and thermodynamics, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 第 3 作者
（22） Adsorption and energetics of H2O molecules and O atoms on the χ-Fe5C2 (1 1 1), (−4 1 1) and (0 0 1) surfaces from DFT, Applied Catalysis A, General, 2014, 第 2 作者
（23） The Rise of Calcination Temperature Enhances the Performance of Cu Catalysts: Contributions of Support, ACS CATALYSIS, 2014, 第 3 作者
（24） Adsorption and energetics of H2O molecules and O atoms on the chi-Fe5C2 (111), (-411) and (001) surfaces from DFT, APPLIED CATALYSIS A-GENERAL, 2014, 第 2 作者
（25） Density functional theory study into H2O dissociative adsorption on the Fe5C2(0 1 0) surface, APPLIED CATALYSIS A-GENERAL, 2013, 第 2 作者
（26） Chain growth mechanism of Fischer–Tropsch synthesis on Fe 5C 2(0 0 1), JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2011, 第 1 作者
（27） Mechanism of gamma-Al2O3 Support in CO2 Reforming of CH4-A Density Functional Theory Study, JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 第 1 作者
（28） Mechanism of γ-Al2O3 Support in CO2 Reforming of CH4 — A Density Functional Theory Study, J. Phys. Chem. C, 2011, 
（29） Effects of reaction conditions on iron-catalyzed Fischer–Tropsch synthesis: A kinetic Monte Carlo study, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2010, 第 3 作者
（30） Theoretical study of the competitive decomposition and isomerization of 1-hexyl radical, THEORETICAL CHEMISTRY ACCOUNTS, 2010, 第 2 作者
（31） A density functional theory study of the CH2I2 reaction on Ag(111): Thermodynamics, kinetics, and electronic structures, JOURNAL OF CHEMICAL PHYSICS, 2010, 第 5 作者
（32） H2O在Fe3O4（111）表面吸附的结构及热力学研究, Structures and energetics of H2O adsorption on the Fe3O4( 111 ) surface, 燃料化学学报, 2009, 第 3 作者
（33） Reactivity of surface OH in CH 4 reforming reactions on Ni(1 1 1): A density functional theory calculation, SURFACE SCIENCE, 2009, 第 2 作者
（34） CO 2 dissociation on Ni(2 1 1), SURFACE SCIENCE, 2009, 第 1 作者
（35） Structures and energetics of H2O adsorption on the Fe3O4(111)surface, Journal of Fuel Chemisrtry and Technology, 2009, 第 3 作者
（36） Adsorption and Reaction of Surface Carbon Species on Fe5C2(001), JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 第 1 作者
（37） What is the product of ketene hydrogenation on Fe 5C 2(0 0 1): Oxygenates or hydrocarbons?, JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2007, 第 1 作者
（38） Formation of Carbon Species on Ni(111): Structure and Stability, JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 第 3 作者
（39） Density Function Theory Study of CO Adsorption on Fe3O4(111) Surface, JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 第 2 作者
（40） Structures and energies of coadsorbed CO and H2 on Fe5C2(001), Fe5C2(110), and Fe5C2(100), The Journal of Physical Chemistry B, 2005, 第 1 作者
（41） Density functional theory study of hydrogen adsorption on Fe5C2(001), Fe5C2(110), and Fe5C2(100), The Journal of Physical Chemistry B, 2005, 第 1 作者
（42） Chemisorption of CO2 on Nickel Surfaces, The Journal of Physical Chemistry B, 2005, 第 2 作者
（43） Fe5C2表面F-T反应机理的理论研究, Theoretical Study of F-T Reaction Mechanism on Fe5C2 surfaces, 2005, 第 1 作者
（44） Density functional theory study of CO adsorption on Fe5C2 (001), (100), and (110) surfaces, The Journal of Physical Chemistry B, 2004, 第 1 作者

   

（ 1 ） 褐煤分级转化若干关键过程的理论计算研究, 参与, 国家任务, 2011-01--2015-08
（ 2 ） 铁基费托合成催化剂表面结构的转变和控制的实验和理论研究, 负责人, 国家任务, 2013-01--2016-12
（ 3 ） 催化反应理论计算与模拟, 负责人, 国家任务, 2018-05--2021-04