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1

Epitaxial Heterogeneous Interfaces on N-NiMoO 4 /NiS 2 Nanowires/Nanosheets to Boost Hydrogen and Oxygen Production for Overall Water Splitting

An, Li, Feng, Jianrui, Zhang, Yu, Wang, Rui, Liu, Hanwen, Wang, Gui-Chang, Cheng, Fangyi, Xi, Pinxian

Journal:

Advanced Functional Materials

Year:

2018

Language:

english

File:

PDF, 3.25 MB

english, 2018

2

Iridium-Based Multimetallic Porous Hollow Nanocrystals for Efficient Overall-Water-Splitting Catalysis

Feng, Jianrui, Lv, Fan, Zhang, Weiyu, Li, Peihao, Wang, Kai, Yang, Chao, Wang, Bin, Yang, Yong, Zhou, Jinhui, Lin, Fei, Wang, Gui-Chang, Guo, Shaojun

Journal:

Advanced Materials

Year:

2017

Language:

english

File:

PDF, 2.55 MB

english, 2017

3

The Mechanism of Low-Temperature CO Oxidation on IB Group Metals and Metal Oxides

Dr. Zi-Zhang Wei, Dui-Chun Li, Prof. Dr. Xian-Yong Pang, Dr. Cun-Qin Lv, Prof. Dr. Gui-Chang Wang

Journal:

Year:

2012

Language:

english

File:

PDF, 1.43 MB

english, 2012

4

The relationship between adsorption energies of methyl on metals and the metallic electronic properties: A first-principles DFT study

Gui-Chang Wang, Jun Li, Xiu-Fang Xu, Rui-Fang Li, Junji Nakamura

Journal:

Journal of Computational Chemistry

Year:

2005

Language:

english

File:

PDF, 122 KB

english, 2005

5

DFT studies of methanol decomposition on Ni(1 0 0) surface: Compared with Ni(1 1 1) surface

Yu-Hua Zhou, Pei-Hong Lv, Gui-Chang Wang

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2006

Language:

english

File:

PDF, 514 KB

english, 2006

6

Destruction and reconstruction of the robust [Cu2(OOCR)4] unit during crystal structure transformations between two coordination polymers

Du, Miao, Li, Cheng-Peng, Wu, Jing-Min, Guo, Jian-Hua, Wang, Gui-Chang

Journal:

Chemical Communications

Year:

2011

Language:

english

File:

PDF, 1.63 MB

english, 2011

7

Formic acid decomposition on Pt 1 /Cu (111) single platinum atom catalyst: Insights from DFT calculations and energetic span model analysis

Wang, Ying-Fan, Li, Kun, Wang, Gui-Chang

Journal:

Applied Surface Science

Year:

2018

Language:

english

File:

PDF, 1.40 MB

english, 2018

8

Selective Hydrogenation of Acetylene on Ptn/TiO2(n=1, 2, 4, 8) Surfaces: Structure Sensitivity Analysis

Ma, Hong-Yan, Wang, Gui-Chang

Journal:

Year:

2020

Language:

english

File:

PDF, 879 KB

english, 2020

9

Selective oxidation of styrene on an oxygen-adsorbed Au(111): A density functional theory study

Li-Qin Xue, Xian-Yong Pang, Gui-Chang Wang

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 389 KB

english, 2009

10

Selective oxidation of styrene on an oxygen-adsorbed Cu(111): A comparison with Au(111)

Xian-Yong Pang, Bin Xing, Li-Qin Xue, Gui-Chang Wang

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 396 KB

english, 2010

11

Reaction mechanism of methanol decomposition on Pt-based model catalysts: A theoretical study

Cui-Yu Niu, Jiao Jiao, Bin Xing, Gui-Chang Wang, Xian-He Bu

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 862 KB

english, 2010

12

Investigation the active site of methane dissociation on Ni-based catalysts: A first-principles analysis

Bin Xing, Xian-Yong Pang, Gui-Chang Wang, Zhen-Feng Shang

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2010

Language:

english

File:

PDF, 1.53 MB

english, 2010

13

Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces

Gui-Chang Wang, Ling Jiang, Yoshitada Morikawa, Junji Nakamura, Zun-Sheng Cai, Yin-Ming Pan, Xue-Zhuang Zhao

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 450 KB

english, 2004

14

Methylamine decomposition on nickel surfaces: A density functional theory study

Cun-Qin Lv, Jun Li, Kai-Cheng Ling, Zhen-Feng Shang, Gui-Chang Wang

Journal:

Surface Science

Year:

2010

Language:

english

File:

PDF, 595 KB

english, 2010

15

Characterization of methanethiolate on some transition metals: A first-principle density functional theory study

Jiao Jiao, Shao-Yue Bu, Gui-Chang Wang, Xian-He Bu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 325 KB

english, 2008

16

Adsorption of cyclohexene on nAu/Pt(1 0 0) (n = 0, 1, 2): A DFT study

Wen-Ge Xu, Zhen-Feng Shang, Gui-Chang Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 474 KB

english, 2008

17

DFT study of the structure sensitivity for the adsorption of methyl, methoxy, and formate on Ni(1 1 1), Ni(1 0 0), and Ni(1 1 0) surfaces

Xian-Yong Pang, Chen Wang, Yu-Hua Zhou, Jin-Mo Zhao, Gui-Chang Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 1.51 MB

english, 2010

18

Isolation of a thermodynamically unfavorable [Ni(DACO)2]2+ complex and its isomer: syntheses, characterization, crystal structures and theoretical study (DACO=1,5-diazacyclooctane)

Miao Du, Xian-He Bu, Gui-Chang Wang, Ya-Mei Guo, Ruo-Hua Zhang

Journal:

Inorganica Chimica Acta

Year:

2001

Language:

english

File:

PDF, 183 KB

english, 2001

19

Structural and spectral studies of some coordination complexes of a phenol-functionalized diazamesocyclic ligand 1,4-bis-(3-tert-butyl-5-methyl-2-hydroxybenzyl)-1,4-diazacycloheptane (H2L)

Ya-Mei Guo, Miao Du, Gui-Chang Wang, Xian-He Bu

Journal:

Journal of Molecular Structure

Year:

2002

Language:

english

File:

PDF, 139 KB

english, 2002

20

A theoretical study of surface-structural sensitivity of the reverse water-gas shift reaction over Cu(hkl) surfaces

Gui-Chang Wang, Ling Jiang, Xian-Yong Pang, Zun-Sheng Cai, Yin-Ming Pan, Xue-Zhuang Zhao, Yoshitada Morikawa, Junji Nakamura

Journal:

Surface Science

Year:

2003

Language:

english

File:

PDF, 226 KB

english, 2003

21

Acetylene hydrogenation on anatase TiO2(101) supported Pd4cluster: oxygen deficiency effect

Jie Yang, Li-Xin Cao, Gui-Chang Wang

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 669 KB

english, 2012

22

A systematic theoretical study of water dissociation on clean and oxygen-preadsorbed transition metals

Gui-Chang Wang, Shu-Xia Tao, Xian-He Bu

Journal:

Journal of Catalysis

Year:

2006

Language:

english

File:

PDF, 509 KB

english, 2006

23

Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (1 1 1), Pt3Sn/Pt (1 1 1), and Pt2Sn/Pt (1 1 1) surfaces

Hong-Yan Ma, Gui-Chang Wang

Journal:

Journal of Catalysis

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

24

C–H bond activation of methane on clean and oxygen pre-covered metals: A systematic theoretical study

Bin Xing, Xian-Yong Pang, Gui-Chang Wang

Journal:

Journal of Catalysis

Year:

2011

Language:

english

File:

PDF, 1.46 MB

english, 2011

25

Promotion of the water–gas shift reaction by pre-adsorbed oxygen on Cu(hkl) surfaces: a theoretical study

Ling Jiang, Gui-Chang Wang, Zun-Sheng Cai, Yin-Ming Pan, Xue-Zhuang Zhao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 240 KB

english, 2004

26

Structure Sensitivity of CO Oxidation on Co 3 O 4 : A DFT Study

Pang, Xian-Yong, Liu, Chang, Li, Dui-Chun, Lv, Cun-Qin, Wang , Gui-Chang

Journal:

Year:

2013

Language:

english

File:

PDF, 1010 KB

english, 2013

27

Selective oxidation of propylamine on oxygen-covered Au(111): a DFT study

Xian-Yong Pang, Juan-Juan Wang, Gui-Chang Wang

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 680 KB

english, 2012

28

Insight into the active phase of CO oxidation on Ni/Pt and NiO1−x/Pt model catalysts from a first principles investigation

Wang, Chen, Lv, Yong-kang, Wang, Gui-Chang

Journal:

Surface Science

Year:

2013

Language:

english

File:

PDF, 1.40 MB

english, 2013

29

Cluster and Periodic DFT Calculations: The Adsorption of Atomic Nitrogen on M(111) (M = Cu, Ag, Au) Surfaces

Wang, Gui-Chang, Jiang, Ling, Pang, Xian-Yong, Nakamura, Junji

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 260 KB

english, 2005

30

A first-principles study of CO hydrogenation into methane on molybdenum carbides catalysts

Qi, Ke-Zhen, Wang, Gui-Chang, Zheng, Wen-Jun

Journal:

Surface Science

Year:

2013

Language:

english

File:

PDF, 1.70 MB

english, 2013

31

Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study

Lv, Cun-Qin, Liu, Jian-Hong, Song, Xiao-fei, Guo, Yong, Wang, Gui-Chang

Journal:

Journal of Molecular Modeling

Year:

2014

Language:

english

File:

PDF, 470 KB

english, 2014

32

Inter-asperity cavitation for misalignment journal lubrication problem based on mass-conservative algorithm

He, Zhen-peng, Zhang, Jun-hong, Li, Zhou-yu, Ba, Lin, Zhang, Gui-chang, Wang, Kai-nan, Lu, Xing

Journal:

Journal of Zhejiang University SCIENCE A

Year:

2013

Language:

english

File:

PDF, 3.86 MB

english, 2013

33

Reaction mechanism of ethanol decomposition on Mo2C(100) investigated by the first principles study

Xing, Sheng-Kai, Wang, Gui-Chang

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2013

Language:

english

File:

PDF, 841 KB

english, 2013

34

A DFT study of methanol oxidation on Co3O4

Lv, Cun-Qin, Liu, Chang, Wang, Gui-Chang

Journal:

Catalysis Communications

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

35

Structure-sensitivity of ethane hydrogenolysis over molybdenum carbides: A density functional theory study

Qi, Ke-Zhen, Wang, Gui-Chang, Zheng, Wen-Jun

Journal:

Applied Surface Science

Year:

2013

Language:

english

File:

PDF, 1.65 MB

english, 2013

36

Theoretical study of the adsorption and dissociation mechanism for methylamine on Pd(111)

Liu, Jian-Hong, Lv, Cun-Qin, Guo, Yong, Wang, Gui-Chang

Journal:

Applied Surface Science

Year:

2013

Language:

english

File:

PDF, 810 KB

english, 2013

37

A DFT + U study of acetylene selective hydrogenation over anatase supported Pd a Ag b (a + b = 4) cluster

Meng, Ling-Dong, Wang, Gui-Chang

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.82 MB

english, 2014

38

Effect of Pre-covered Oxygen on the Dehydrogenation Reactions over Copper Surface: A Density Functional Theory Study

Tao, Shu-Xia, Wang, Gui-Chang, Bu, Xian-He

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 1.27 MB

english, 2006

39

Adsorption of Atoms on Cu Surfaces: A Density Functional Theory Study

Pang, Xian-Yong, Xue, Li-Qin, Wang, Gui-Chang

Journal:

Year:

2007

Language:

english

File:

PDF, 291 KB

english, 2007

40

Structure Sensitivity for Forward and Reverse Water-Gas Shift Reactions on Copper Surfaces: A DFT Study

Wang, Gui-Chang, Nakamura, Junji

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 2.21 MB

english, 2010

41

Cyclohexene Dehydrogenation to Produce Benzene on n Au/Pt(100) and n Pt / Au(100) ( n = 0, 1, 2) Surfaces From a First-Principles Study

Ma, Hong-Yan, Shang, Zhen-Feng, Xu, Wen-Ge, Wang, Gui-Chang

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 6.98 MB

english, 2012

42

A Systematic Density Functional Theory Study of the C−N Bond Cleavage of Methylamine on Metals

Li, Jun, Li, Rui-Fang, Wang, Gui-Chang

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 106 KB

english, 2006

43

A DFT+U study of acetylene selective hydrogenation on oxygen defective anatase (101) and rutile (110) TiO2 supported Pd4 cluster

Yang, Jie, Lv, Cun-Qin, Guo, Yong, Wang, Gui-Chang

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.55 MB

english, 2012

44

Kinetic Mechanism of Methanol Decomposition on Ni(111) Surface: A Theoretical Study

Wang, Gui-Chang, Zhou, Yu-Hua, Morikawa, Yoshitada, Nakamura, Junji, Cai, Zun-Sheng, Zhao, Xue-Zhuang

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 514 KB

english, 2005

45

Insight into the general rule for the activation of the X–H bonds (X = C, N, O, S) induced by chemisorbed oxygen atoms

Xing, Bin, Wang, Gui-Chang

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.82 MB

english, 2014

46

Decomposition of methylamine on nitrogen atom modified Mo(100): a density functional theory study

Lv, Cun-Qin, Liu, Jian-Hong, Guo, Yong, Wang, Gui-Chang

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.83 MB

english, 2012

47

Preparation and Thermal Characterization of Diamond-Like Carbon Films

Su-Yuan, Bai, Zhen-An, Tang, Zheng-Xing, Huang, Jun, Yu, Jing, Wang, Gui-Chang, Liu

Journal:

Chinese Physics Letters

Year:

2009

Language:

english

File:

PDF, 423 KB

english, 2009

48

Origin of CO promoted methanol oxidation in alkaline media catalyzed by gold: A first-principle investigation

Lv, Cun-Qin, Liu, Jian-Hong, Wang, He, Wang, Gui-Chang

Journal:

Catalysis Communications

Year:

2015

Language:

english

File:

PDF, 1.07 MB

english, 2015

49

Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study

Wang, Gui-Chang, Zhou, Yu-Hua, Nakamura, Junji

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 477 KB

english, 2005

50

A density functional theory study of ethylene hydrogenation on MgO- and γ-Al 2 O 3 -supported carbon-containing Ir 4 clusters

Qi, Kezhen, Zhao, Jin-Mo, Wang, Gui-Chang

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.72 MB

english, 2015