基本信息
焦海军男博导中国科学院山西煤炭化学研究所
电子邮件： hjjiao@sxicc.ac.cn
通信地址： 太原市桃园南路27号
邮政编码： 030001

研究领域

招生信息
招生专业070304-物理化学
070301-无机化学

招生方向理论催化
计算化学


教育背景1992-08--1995-08德国Erlangen-Numberg大学化学理学博士
1987-08--1992-08德国Erlangen-Numberg大学化学理学硕士
1981-09--1985-07山西师范大学理学学士

学历
学位

工作经历
工作简历1992-08~1995-08,德国Erlangen-Numberg大学,化学理学博士
1987-08~1992-08,德国Erlangen-Numberg大学,化学理学硕士
1985-07~1987-08,山西师范大学,教师
1981-09~1985-07,山西师范大学,理学学士

社会兼职

教授课程

专利与奖励
奖励信息
专利成果

出版信息
发表论文（1）Mechanisms of CO Activation, Surface Oxygen Removal, Surface Carbon Hydrogenation, and C-C Coupling on the Stepped Fe(710) Surface from Computation,Journal of Physical Chemistry C,2018,第11作者
（2）About copper promotion in CH4 formation from CO hydrogenation on Fe(100): A density functional theory study,Applied Catalysis A-General,2017,第11作者
（3）Potassium promotion on CO hydrogenation on the chi-Fe5C2(111) surface with carbon vacancy,Applied Catalysis A-General,2017,第11作者
（4）Reaction of CO, H2O, H2 and CO2 on the clean as well as O, OH and H precovered Fe(100) and Fe(111) surfaces,Catalysis Science & Technology,2017,第11作者
（5）Adsorption and dissociation of H2O and CO2 on the clean and O-pre-covered Ru(0001) surface,Applied Catalysis A-General,2017,第11作者
（6）Mechanisms of H2O and CO2 Formation from Surface Oxygen Reduction on Co(0001),Journal of Physical Chemistry C,2016,第11作者
（7）Mechanisms of H- and OH-assisted CO activation as well as C–C coupling on the flat Co(0001) surface,Catalysis Science & Technology,2016,第11作者
（8）Morphology control of K2O promoter on H?gg carbide (χ-Fe5C2) under Fischer–Tropsch synthesis condition,Catalysis Today,2016,第11作者
（9）Theoretical Study about Mo2C(101)-Catalyzed Hydrodeoxygenation of Butyric Acid to Butane for Biomass Conversion.,Catalysis Science & Technology,2016,第11作者
（10）Activation Mechanisms of H2, O2, H2O, CO2, CO and C2Hx on metallic Mo2C(001) as well as Mo/C terminated Mo2C(101) from Density Functional Theory Computations.,Applied Catalysis A-General,2016,第11作者
（11）Mechanisms of Mo2C(101)-Catalyzed Furfural Selective Hydrodeoxygenation to 2-Methylfuran from Computation,ACS Catalysis,2016,第11作者
（12）Co-adsorption and mutual interaction of nCO+mH2 on the Fe(110) and Fe(111) surfaces.,Catalysis Today,2016,第11作者
（13）Coverage Dependent N2 Adsorption and Its Modification of Iron Surfaces Structures.,Journal of Physical Chemistry C,2016,第11作者
（14）Structures of Seven Molybdenum Surfaces and Their Coverage Dependent Hydrogen Adsorption.,Physical Chemistry Chemical Physics,2016,第11作者
（15）Surface Morphology of Orthorhombic Mo2C Catalyst and High Coverage Hydrogen Adsorption.,Surface Science,2016,第11作者
（16）Coverage Dependent Water Dissociative Adsorption on the Clean and O-Precovered Fe(111) Surfaces,Journal of Physical Chemistry C,2015,第11作者
（17）Exploring Furfural Catalytic Conversion on Cu(111) from Computation,ACS Catalysis,2015,第11作者
（18）Determining surface structure and stability of e-Fe2C, x-Fe5C2, h-Fe3C and Fe4C phases under carburization environment from combined DFT and atomistic thermodynamic studies,Catalysis, Structure, & Reactivity,2015,第11作者
（19）Reactions of CO, H2O, CO2, and H2 on the Clean and Precovered Fe(110) Surfaces ? A DFT Investigation,Journal of Physical Chemistry C,2015,第11作者
（20）High coverage adsorption and co-adsorption of CO and H-2 on Ru(0001) from DFT and thermodynamics,PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,第11作者
（21）Surface Morphology of Cu Adsorption on Di？erent Terminations ofSurface Morphology of Cu Adsorption on Di？erent Terminations of Surface Morphology of Cu Adsorption on Di？erent Terminations of the Hagg Iron Carbide (χ-Fe5C2) Phase,J.Phys.Chem.C,2015,第11作者
（22）Coverage dependent adsorption and co-adsorption of CO and H 2 on the CdI 2-antitype metallic Mo 2C(001) surface,Phys. Chem. Chem. Phys.,2015,第11作者
（23）The role of potassium promoter in surface carbon hydrogenation on H？gg carbide surfaces,Applied Catalysis A: General,2015,第11作者
（24）Coverage dependent water dissociative adsorption on Fe(110) from DFT computation,Phys.Chem.Chem.Phys.,2015,第11作者
（25）Coverage-Dependent CO Adsorption and Dissociation Mechanisms on Iron Surfaces from DFT Computations,ACS Catal.,2014,第11作者
（26）Hydrogen Adsorption Structures and Energetics on Iron Surfaces at High Coverage,J.Phys.Chem.C,2014,第11作者
（27）High Coverage CO Adsorption and Dissociation on the Orthorhombic Mo2C(100) Surface,J.Phys.Chem.C,2014,第11作者
（28）Dissociative Hydrogen Adsorption on the Hexagonal Mo2C Phase at High Coverage,J.Phys.Chem.C,2014,第11作者
（29）Energies and Spin States of FeS0/-, FeS20/-,Fe2S20/-, Fe3S40/-, and Fe4S40/- Clusters,ChemPhysChem ,2013,第11作者
（30）DFT+U Study of Molecular and Dissociative Water Adsorptions on the Fe3O4(110) Surface,J.Phys.Chem.C,2013,第11作者
（31）Electronic Structures and Energies of Fe2(CO)n (n=0–9),ChemPhysChem,2013,第11作者
（32）Adsorption equilibria of CO coverage on β-Mo2C surfaces,J. Phys. Chem. C,2012,第11作者
（33）Single Gold Atom Adsorption on the Fe3O4(111) Surface,J. Phys. Chem. C,2012,第11作者
（34）The Mechanism of Potassium Promoter: Enhancing the Stability of Active Surfaces,Angew. Chem. Int. Ed. ,2011,第11作者
（35）Stability of β-Mo2C Facets from ab Initio Atomistic Thermodynamics,J. Phys. Chem. C ,2011,第11作者

发表著作（ 1 ） 《中国学科发展战略-理论与计算化学》其中一章《煤转化过程的理论与计算-回顾与前瞻》,科学出版社,2016-07,第5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,国家级,2011-01--2015-08
（ 2 ） 铁基费托合成中水煤气变换反应的理论研究, 主持,国家级,2011-01--2013-12
（ 3 ） 铜助剂在铁基费托催化剂中的作用机理, 主持,国家级,2013-01--2016-12
（ 4 ） 高覆盖度CO在铁钴钌费托催化剂上的活化机理, 主持,市地级,2014-01--2015-12
（ 5 ） 费托小分子CO、H2、CO2、CH4和H2O在第八族过渡金属催化剂表面的活 化与反应机理, 主持,国家级,2017-01--2020-12

参与会议

合作情况
项目协作单位

指导学生