基本信息
曹东波  女  硕导  中国科学院山西煤炭化学研究所
电子邮件: caodongbo@sxicc.ac.cn
通信地址: 太原市桃园南路27号
邮政编码: 030001

招生信息

   
招生专业
070304-物理化学
招生方向
计算化学
多相催化

教育背景

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

工作经历

   
工作简历
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

专利与奖励

   
奖励信息
(1) 山西省优秀博士论文, , 省级, 2006

出版信息

   
发表论文
(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

科研活动

   
科研项目
( 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