【21273131】Pt基和Pd基催化剂催化甲酸电化学氧化机制的理论研究国家自然基金项目

Pt基和Pd基催化剂催化甲酸电化学氧化机制的理论研究

项目批准号： 21273131

批准年份： 2012

学科分类： B0301.化学理论与方法

项目负责人：张冬菊

资助类别：面上项目

负责人职称：教授

依托单位：山东大学

资助金额： 78万元

关键词：量子化学;甲酸氧化;铂;反应机理;钯基催化剂

起止时间： 2013-01-01到2016-12-31

中英文摘要
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序号	标题	类型	作者
1	New Insight into the Decomposition Mechanism of Formic Acid on Pd(111): Competing Formation of CO2 and CO	期刊论文	Wang, Yingying\|Qi, Yuanyuan\|Zhang, Dongju\|Liu, Chengbu\|
2	Theoretical description for the Rh(I)-catalyzed borylation mechanismof a typical aryl cyanide	期刊论文	Jing Yan\|Siwei Bi\|Dongju Zhang\|Chengbu Liu\|
3	Theoretical Explanation for How SO3H-Functionalized IonicLiquids Promote the Conversion of Cellulose to Glucose	期刊论文	Jingjing Li\|Jinghua Li\|Dongju Zhang\|Chengbu\|
4	掺杂碳纳米管对五氯酚吸附作用的理论研究	期刊论文	王若曦\|张冬菊\|朱荣秀\|刘成卜\|
5	Theoretical Study of the Oxidation of Formic Acid on the PtAu(111) Surface in the Continuum Water Solution Phase	期刊论文	Zhong, Wenhui\|Wang, Rongyue\|Zhang, Dongju\|Liu, Chengbu\|
6	Mechanistic insight into the hydrodesulfurization of thiophene by a molecular tungsten complex W(PMe3)(4)(eta(2)-CH2PMe2)H	期刊论文	Han, Zhe\|Zhang, Dongju\|Gao, jun\|Liu, Chengbu\|
7	Theoretical study of the mechanism of formic acid decomposition on the PdAg(111) surface	期刊论文	Wang, Yingying\|Liu, Peng\|Zhang, Dongju\|Liu, Chengbu\|
8	Adsorption behaviors of monomer and dimer of formic acid on Pt (111) in the absence and presence of water	期刊论文	Qi, Yuanyuan\|Zhu, Rongxiu\|Zhang, Dongju\|
9	Theoretical study of the inclusion complexation of TCDD with cucurbit[n]urils	期刊论文	Chen, Shunwei\|Han, Zhe\|Zhang, Dongju\|Zhan, Jinhua\|
10	New Insight into the Formation Mechanism of PCDD/Fs from 2-Chlorophenol Precursor	期刊论文	Zhang, Dongju\|Han, Zhe\|Zhan, Jinhua\|Liu, Chengbu\|
11	Theoretical Elucidation of Glucose Dehydration to5？Hydroxymethylfurfural Catalyzed by a SO3H？Functionalized IonicLiquid	期刊论文	Jingjing Li\|Jinghua Li\|Dongju Zhang\|Chengbu Liu\|
12	Theoretical study on the mechanism of the side reaction of 1-butyl-3-methylimidazolium cation with D-glucose	期刊论文	Wei, Xiaofeng\|Han, Zhe\|Zhang, Dongju\|
13	Theoretical study of the mechanism of two successive N-methylene C-H bond activations on a phosphine-tethered N-heterocyclic carbene on a triruthenium carbonyl cluster	期刊论文	Yan, Jing\|Han, Zhe\|Zhang, Dongju\|Liu, Chengbu\|
14	DFT Study on the Mechanism of Formic Acid Decomposition by a Well-Defined Bifunctional Cyclometalated Iridium(III) Catalyst: Self-Assisted Concerted Dehydrogenation via Long-Range Intermolecular Hydrogen Migration	期刊论文	Li, Jingjing\|Li, Jinghua\|Zhang, Dongju\|Liu, Chengbu\|
15	Adsorption of TCDD with 1-butyl-3-methylimidazolium dicyanamide ionic liquid: A combined molecular dynamics simulation and quantum chemistry study	期刊论文	Wang, Ruoxi\|Han, Zhe\|Zhang, Dongju\|Zhan, Jinhua\|
16	New Understanding of the Formation of PCDD/Fs from Chlorophenol Precursors: A Mechanistic and Kinetic Study	期刊论文	Zhang, Dongju\|Gao, Jun\|Zhan, Jinhua\|Liu, Chengbu\|
17	Atomic Resolution Insights into the Structural Aggregations and Optical Properties of Neat Imidazolium-Based Ionic Liquids	期刊论文	Geng, Cuihuan\|Zhang, Dongju\|Lan, Zhenggang\|Liu, Chengbu\|
18	Interface Behaviors of Acetylene and Ethylene Molecules with 1-Butyl-3-methylimidazolium Acetate Ionic Liquid: A Combined Quantum Chemistry Calculation and Molecular Dynamics Simulation Study	期刊论文	Xu, Hao\|Han, Zhe\|Zhang, Dongju\|Zhan, Jinhua\|
19	Mechanism of the sequential activation of two C–H bondsof a NHC N？methyl group on a triruthenium carbonyl cluster	期刊论文	Jing Yan\|Zhe Han\|Dongju Zhang\|Chengbu Liu\|
20	Theoretical study of the reaction of chitosan monomer with 2,3-epoxypropyl-trimethyl quaternary ammonium chloride catalyzed by an imidazolium-based ionic liquid	期刊论文	Mu, Xueli\|Yang, Xiaodeng\|Zhang, Dongju\|Liu, Chengbu\|
21	New Insight into the Formation Mechanism of Imidazolium-Based Ionic Liquids from N？Alkyl Imidazoles and Halogenated Hydrocarbons: A Polar Microenvironment Induced and Autopromoted Process	期刊论文	Xuli Mu\|Nan Jiang\|Chengbu Liu\|Dongju Zhang\|
22	Theoretical investigation on Pt(II)- and Au(I)-mediated cycloisomerizations of propargylic 3-indoleacetate: [3+2]- versus [2+2]-cycloaddition products	期刊论文	Liu, Yuxia\|Zhang, Dongju\|Bi, Siwei\|Liu, Chengbu\|
23	Prediction of Redox Potentials of Adrenaline and Its Supramolecular Complex with Glycine: Theoretical and Experimental Studies	期刊论文	Du, Chunmei\|Yu, Zhangyu\|Han, Lingli\|Zhang, Dongju\|
24	New insight into the CO formation mechanism during formic acid oxidation on Pt(111)	期刊论文	Zhong, Wenhui\|Zhang, Dongju\|
25	Theoretical study on the origin of enantioselectivity in the primary amine-Bronsted acid catalyzed epoxidation of cyclic enones	期刊论文	Wheeler, Steven E.\|Zhang, Dongju\|Wang, Ruoxi\|Liu, Chengbu\|
26	Theoretical elucidation of the origin of surface-enhanced Raman spectra of PCB52 adsorbed on silver substrates	期刊论文	Lai, Yong-Chao\|Wang, Ruo-Xi\|Zhang, Dong-Ju\|Zhan, Jin-Hua\|
27	The germanium-doped boron nitride nanotube serving as a potential resource for the detection of carbon monoxide and nitric oxide	期刊论文	Wang Ruoxi\|ZhangDongju\|Liu Chengbu\|
28	Theoretical Investigation of the Controlled Metathesis Reactions of Methylruthenium(II) Complexes with Terminal Acetylenes	期刊论文	Chen, Guang\|Wang, Hongliang\|Bi, Siwei\|Zhang, Dongju\|
29	Transition Metal-Free One-Pot Synthesis of Fused 1,4-Thiazepin-5(4H)-ones and Theoretical Study of the S-N Type Smiles Rearrangement Process	期刊论文	Chu, Xianglong\|Xie, Caixia\|Zhang, Dongju\|Ma, Chen\|
30	DFT study of the adsorption of 2,3,7,8-tetrachlorodibenzo-p-dioxin on pristine and Ni-doped boron nitride nanotubes	期刊论文	Ruoxi Wang\|Dongju Zhang\|Chengbu Liu\|
31	Computational rationalization of the selective C-H and C-F activations of fluoroaromatic imines and ketones by cobalt complexes	期刊论文	Li, Jingjing\|Zhang, Dongju\|Sun, Hongjian\|Li, Xiaoyan\|
32	Reexamination of formic acid decomposition on the Pt(111) surface both in the absence and in the presence of water, from periodic DFT calculations	期刊论文	Qi, Yuanyuan\|Li, Jingjing\|Zhang, Dongju\|Liu, Chengbu\|
33	Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes	期刊论文	Wang, Ruo-xi\|Zhang, Dong-ju\|Zhu, Rong-xiu\|Liu, Cheng-bu\|
34	Comparative Theoretical Study of Formic Acid Decompositionon PtAg(111) and Pt(111) Surfaces	期刊论文	Qi, Yuanyuan\|Gao, Jun\|Zhang, Dongju\|Liu, Chengbu\|
35	Theoretical study on the mechanism of the reaction of alkylmethylimidazolium cation with benzaldehyde involved in the base-catalyzed Baylis-Hillman reaction	期刊论文	Wei, Xiaofeng\|Zhang, Dongju\|
36	Theoretical elucidation of the dual role of [HMIm]BF4 ionic liquid as catalyst and extractant in the oxidative desulfurization of dibenzothiophene	期刊论文	Xu, Hao\|Han, Zhe\|Zhang, Dongju\|Liu, Chengbu\|
37	Theoretical study on the mechanism of selective C-F bond activation of perfluorinated toluene promoted by Co(PMe3)(4)	期刊论文	Lu, Yunqiang\|Sun, Hongjian\|Zhang, Dongju\|Li, Xiaoyan\|
38	酸性咪唑离子液体催化纤维素降解的分子机制	期刊论文	李婧婧\|高军\|张冬菊\|刘成卜\|
39	One-Pot Synthesis of Benzo[1,4]thiazin-3(4H)-ones and a Theoretical Study of the S-N Type Smiles Rearrangement Mechanism	期刊论文	Wu, Yanmiao\|Jia, Jiong\|Zhang, Dongju\|Ma, Chen\|
40	Theoretical study on the mechanism of selective C-F bond activation of perfluorinated toluene promoted by Co(PMe3)(4)	期刊论文	Lu, Yunqiang\|Sun, Hongjian\|Zhang, Dongju\|Li, Xiaoyan\|

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