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非血红素仿生化学中金属-亚碘酰苯加合物反应中间体构效关系的理论研究 学位论文
理学博士, 北京: 中国科学院大学, 2018
Authors:  康怡然
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非血红素仿生催化剂  反应机理  反应中间体  金属-亚碘酰苯加合物  密度泛函理论  non-heme biomimetic catalysts  reaction mechanism  reaction intermediate  metal-iodosylbenzene adduct  density functional theory  
The effect of oxygen containing functional groups on the H-2 adsorption of graphene based nanomaterials: experiment and theory 期刊论文
International Journal of Hydrogen Energy, 2018, 卷号: 43, 期号: 11, 页码: 5668-5679
Authors:  Luo, Dan;  Zhang XQ(张旭强);  Zhang XQ(张旭强)
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Graphene Oxide  Oxygen-containing Functional Groups  Structural Characterization  Hydrogen Storage  Density Functional Theory  
Opening Magnesium Storage Capability of Two-Dimensional MXene by Intercalation of Cationic Surfactant 期刊论文
ACS nano, 2018, 卷号: 12, 期号: 4, 页码: 3733-3740
Authors:  Xu M(徐敏);  Lei SL(类淑来);  Qi J(祁菁);  Dou QY(窦青云);  Liu LY(刘灵洋);  Lu YL(鲁玉兰);  Huang Q(黄庆);  Shi SQ(施思齐);  Yan XB(阎兴斌)
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Magnesium Battery, Mxene, Cationic Surfactant, Volumetric Capacity, Density Functional Theory  
类金刚石碳薄膜多气氛摩擦学行为及摩擦机理研究 学位论文
, 北京: 中国科学院大学, 2017
Authors:  师晶
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类金刚石薄膜  类富勒烯  摩擦磨损机理  分子吸附  密度泛函  Diamond-like Carbon Film  Fullerene-like Structure  Tribological Mechanisms  Molecule Adsorption  Density Functional Theory Calculation  
DFT studies of the substituent effects of dimethylamino on non-heme active oxidizing species: iron(V)-oxo species or iron(IV)-oxo acetate aminopyridine cation radical species? 期刊论文
Journal of Biological Inorganic Chemistry, 2017, 卷号: 22, 期号: 7, 页码: 987-998
Authors:  Wang F(王芳);  Sun W(孙伟);  Xia CG(夏春谷);  Wang Y(王永);  Wang Y(王永)
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Non-heme Iron  Epoxidation  Density Functional Theory  Substituent Effect  Cation Radical Species  
Enhancing activity for carbon dioxide methanation by encapsulating (111) facet Ni particle in metal-organic frameworks at low temperature 期刊论文
Journal of Catalysis, 2017, 卷号: 348, 页码: 200-211
Authors:  Zhen WL(甄文龙);  Gao, Feng;  Tian B(田彬);  Ding, Ping;  Deng, Yibing;  Li Z(李振);  Gao, Haibo;  Lu GX(吕功煊);  Lv GX(吕功煊)
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Co2 Methanation  Ni(111) Facet  High Activity  Density-functional Theory  Low Activation Energy  
Fabrication of Low Adsorption Energy Ni-Mo Cluster Cocatalyst in Metal-Organic Frameworks for Visible Photocatalytic Hydrogen Evolution 期刊论文
ACS Applied Materials and Interfaces, 2016, 卷号: 8, 期号: 17, 页码: 10808-10819
Authors:  Zhen WL(甄文龙);  Gao, Haibo;  Tian B(田彬);  Ma JT(马建泰);  Lu GX(吕功煊);  Lv GX(吕功煊)
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Nimo@mil-101  Density Functional Theory  Low Adsorption Energy  Visible Photocatalytic Hydrogen Generation  Apparent Quantum Efficiency  
What factors influence the reactivity of C-H hydroxylation and C=C epoxidation by [Fe-IV(L-ax)(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)(O)](n+) 期刊论文
Journal of Biological Inorganic Chemistry, 2015, 卷号: 20, 期号: 7, 页码: 1123-1134
Authors:  Wang Yi;  Liu Yuan;  Yang Kun;  He Zhengwen;  Tian Jing;  Xu, Fei;  Guo Hong;  Wang Yong
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Non-heme  Steric Hindrance  Hydroxylation  Epoxidation  Density Functional Theory  
Assessing Catalytic Activities Through Modeling Net Charges of Iron Complex Precatalysts 期刊论文
Macromolecular Chemistry and Physics, 2014, 卷号: 215, 期号: 18, 页码: 1810-1817
Authors:  Yang, Wenhong;  Chen, Yan;  Sun WH(孙文华);  Sun WH(孙文华)
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Density Functional Theory (Dft) Calculations  Polyethylene  Reaction Activity  Transition Metal Catalysts  
Theoretical Study of Catalytic Reaction Mechanism of CO with N2O by Cu+ 期刊论文
Asian journal of chemistry, 2013, 卷号: 25, 期号: 17, 页码: 9460-9464
Authors:  Chen, Dong-Ping;  Gai, Ke;  Kong C(孔超);  Han, Yan-Xia;  Hou, Li-Jie;  Wu, Bo-Wang
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Cu++  Reaction Mechanism  Density Functional Theory  Spin-orbit Coupling