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1

Single Gold Atoms in Heterogeneous Catalysis: Selective 1,3-Butadiene Hydrogenation over Au/ZrO2

Zhi-Pan Liu, Chuan-Ming Wang, Kang-Nian Fan

Journal:

Angewandte Chemie International Edition

Année:

2006

Langue:

english

Fichier:

PDF, 384 KB

english, 2006

2

Towards active and stable oxygen reduction cathodes: a density functional theory survey on Pt2M skin alloys

Wei, Guang-Feng, Liu, Zhi-Pan

Journal:

Energy & Environmental Science

Année:

2011

Langue:

english

Fichier:

PDF, 388 KB

english, 2011

3

Catalytic Role of Gold in Gold-Based Catalysts: A Density Functional Theory Study on the CO Oxidation on Gold

Liu, Zhi-Pan, Hu, P., Alavi, Ali

Journal:

Journal of the American Chemical Society

Année:

2002

Langue:

english

Fichier:

PDF, 354 KB

english, 2002

4

Facile formation and redox of benzoxazole-2-thiolate-bridged dinuclear Pt(ii/iii) complexes

Wang, Zhe, Jiang, Lu, Liu, Zhi-Pan, Gan, C. R. Raymond, Liu, Zhaolin, Zhang, Xin-Hai, Zhao, Jin, Hor, T. S. Andy

Journal:

Dalton Transactions

Année:

2012

Langue:

english

Fichier:

PDF, 772 KB

english, 2012

5

Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions

Shang, Cheng, Liu, Zhi-Pan

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2010

6

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process

Shang, Cheng, Liu, Zhi-Pan

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 1.54 MB

english, 2012

7

Mechanism for the high reactivity of CO oxidation on a ruthenium–oxide

Liu, Zhi-Pan, Hu, P., Alavi, Ali

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 391 KB

english, 2001

8

Graphite to Diamond: Origin for Kinetics Selectivity

Xie, Yao-Ping, Zhang, Xiao-Jie, Liu, Zhi-Pan

Journal:

Journal of the American Chemical Society

Année:

2017

Langue:

english

Fichier:

PDF, 1.87 MB

english, 2017

9

Glucose to 5-Hydroxymethylfurfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling

Kang, Pei-Lin, Shang, Cheng, Liu, Zhi-Pan

Journal:

Journal of the American Chemical Society

Année:

2019

Fichier:

PDF, 2.80 MB

2019

10

Stability and anion diffusion kinetics of Yttria-stabilized zirconia resolved from machine learning global potential energy surface exploration

Guan, Shu-Hui, Zhang, Ke-Xiang, Shang, Cheng, Liu, Zhi-Pan

Journal:

The Journal of Chemical Physics

Année:

2020

Langue:

english

Fichier:

PDF, 3.33 MB

english, 2020

11

Improving the performance of phase-change memory by grain refinement

Song, Wen-Xiong, Cheng, Yan, Cai, Daolin, Tang, Qiongyan, Song, Zhitang, Wang, Lihua, Zhao, Jin, Xin, Tianjiao, Liu, Zhi-Pan

Journal:

Journal of Applied Physics

Année:

2020

Fichier:

PDF, 3.65 MB

2020

12

Machine Learning for Atomic Simulation and Activity Prediction in Heterogeneous Catalysis: Current Status and Future

Ma, Sicong, Liu, Zhi-Pan

Journal:

Année:

2020

Fichier:

PDF, 6.31 MB

2020

13

Single Gold Atoms in Heterogeneous Catalysis: Selective 1,3-Butadiene Hydrogenation over Au/ZrO2

Zhi-Pan Liu, Chuan-Ming Wang, Kang-Nian Fan

Journal:

Angewandte Chemie

Année:

2006

Langue:

english

Fichier:

PDF, 383 KB

english, 2006

14

Car Exhaust Catalysis from First Principles: Selective NO Reduction under Excess O2 Conditions on Ir.

Zhi-Pan Liu, Stephen J. Jenkins, David A. King

Journal:

Année:

2004

Fichier:

PDF, 8 KB

2004

15

Catalytic hydrogenation of benzene to cyclohexene on Ru(0 0 0 1) from density functional theory investigations

Chen Fan, Yi-An Zhu, Xing-Gui Zhou, Zhi-Pan Liu

Journal:

Catalysis Today

Année:

2011

Langue:

english

Fichier:

PDF, 611 KB

english, 2011

16

NO restructuring of surface Ir and bond formation to preadsorbed O on Ir{1 0 0} at 95 K

Sabyasachi Khatua, Zhi-Pan Liu, David A. King

Journal:

Surface Science

Année:

2005

Langue:

english

Fichier:

PDF, 333 KB

english, 2005

17

Mechanism of CO2 hydrogenation over Cu/ZrO2(2̅12) interface from first-principles kinetics Monte Carlo simulations

Qi-Jun Hong, Zhi-Pan Liu

Journal:

Surface Science

Année:

2010

Langue:

english

Fichier:

PDF, 451 KB

english, 2010

18

Coaxial alkaline-earth dimetal units sandwiched between hydrosilver compounds: A DFT Study

Jia Zhou, Fei Xiao, Zhi-Pan Liu, Kang-Nian Fan

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2007

Langue:

english

Fichier:

PDF, 566 KB

english, 2007

19

Theoretical and Experimental Studies of Hydraulic Characteristics of Discharge Tunnel with Vortex Drop

Hua-yong CHEN, Wei-lin XU, Jun DENG, Zhi-pan NIU, Shan-jun LIU, Wei WANG

Journal:

Journal of Hydrodynamics, Ser. B

Année:

2010

Langue:

english

Fichier:

PDF, 401 KB

english, 2010

20

CO Oxidation and NO Reduction on Metal Surfaces: Density Functional Theory Investigations

Zhi-Pan Liu, P. Hu

Journal:

Topics in Catalysis

Année:

2004

Langue:

english

Fichier:

PDF, 260 KB

english, 2004

21

Mechanism of Oxygen Electro-Reduction on Au-Modified Pt: Minimizing O Coverage and Pt Site Exposure toward Highly Stable and Active Cathode

Fang, Ya-Hui, Liu, Zhi-Pan

Journal:

The Journal of Physical Chemistry C

Année:

2011

Langue:

english

Fichier:

PDF, 2.76 MB

english, 2011

22

Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation on TiO2 Supported Au

Liu, Zhi-Pan, Gong, Xue-Qing, Kohanoff, Jorge, Sanchez, Cristián, Hu, P.

Journal:

Physical Review Letters

Année:

2003

Langue:

english

Fichier:

PDF, 532 KB

english, 2003

23

CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo

Qian-Lin Tang, Qi-Jun Hong, Zhi-Pan Liu

Journal:

Journal of Catalysis

Année:

2009

Langue:

english

Fichier:

PDF, 1.92 MB

english, 2009

24

Oxide-supported single gold catalyst for selective hydrogenation of acrolein predicted from first principles

Chuan-Ming Wang, Kang-Nian Fan, Zhi-Pan Liu

Journal:

Journal of Catalysis

Année:

2009

Langue:

english

Fichier:

PDF, 917 KB

english, 2009

25

Catalytic activity and selectivity of methylbenzenes in HSAPO-34 catalyst for the methanol-to-olefins conversion from first principles

Chuan-Ming Wang, Yang-Dong Wang, Hong-Xing Liu, Zai-Ku Xie, Zhi-Pan Liu

Journal:

Journal of Catalysis

Année:

2010

Langue:

english

Fichier:

PDF, 398 KB

english, 2010

26

Layered niobic acid with self-exfoliatable nanosheets and adjustable acidity for catalytic hydration of ethylene oxide

Zhi-Jian Yang, Ye-Fei Li, Qing-Bin Wu, Nan Ren, Ya-Hong Zhang, Zhi-Pan Liu, Yi Tang

Journal:

Journal of Catalysis

Année:

2011

Langue:

english

Fichier:

PDF, 1.25 MB

english, 2011

27

Theoretical insight into the minor role of paring mechanism in the methanol-to-olefins conversion within HSAPO-34 catalyst

Chuan-Ming Wang, Yang-Dong Wang, Hong-Xing Liu, Zai-Ku Xie, Zhi-Pan Liu

Journal:

Microporous and Mesoporous Materials

Année:

2012

Langue:

english

Fichier:

PDF, 972 KB

english, 2012

28

Infrared photodissociation spectroscopy of trigonal bipyramidal 19-electron cation

Chaoxian Chi, Jieming Cui, Xiaopeng Xing, Guanjun Wang, Zhi-Pan Liu, Mingfei Zhou

Journal:

Chemical Physics Letters

Année:

2012

Langue:

english

Fichier:

PDF, 363 KB

english, 2012

29

Is the uniform electron gas limit important for small Ag clusters? Assessment of different density functionals for Ag[sub n] (n≤4)

Zhao, Shuang, Li, Zhen-Hua, Wang, Wen-Ning, Liu, Zhi-Pan, Fan, Kang-Nian, Xie, Yaoming, Schaefer, Henry F.

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 915 KB

english, 2006

30

Searching for active binary rutile oxide catalyst for water splitting from first principles

Chen, Dong, Fang, Ya-Hui, Liu, Zhi-Pan

Journal:

Physical Chemistry Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 2.17 MB

english, 2012

31

Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings

Li, Ye-Fei, Liu, Zhi-Pan

Journal:

Journal of the American Chemical Society

Année:

2011

Langue:

english

Fichier:

PDF, 2.78 MB

english, 2011

32

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

Ya-Hui Fang, Guang-Feng Wei, Zhi-Pan Liu

Journal:

Catalysis Today

Année:

2013

Langue:

english

Fichier:

PDF, 895 KB

english, 2013

33

Origin and Activity of Oxidized Gold in Water-Gas-Shift Catalysis

Liu, Zhi-Pan, Jenkins, Stephen J., King, David A.

Journal:

Physical Review Letters

Année:

2005

Langue:

english

Fichier:

PDF, 379 KB

english, 2005

34

General Rules for Predicting Where a Catalytic Reaction Should Occur on Metal Surfaces: A Density Functional Theory Study of C−H and C−O Bond Breaking/Making on Flat, Stepped, and Kinked Metal Surfaces

Liu, Zhi-Pan, Hu, P.

Journal:

Journal of the American Chemical Society

Année:

2003

Langue:

english

Fichier:

PDF, 395 KB

english, 2003

35

Enhanced Emission and Analyte Sensing by Cinchonine Iridium(III) Cyclometalated Complexes Bearing Bent Diphosphine Chelators

Luo, Shao-Xiong, Wei, Lu, Zhang, Xin-Hai, Lim, Min Hwee, Lin, K. X. Vivian, Yeo, M. H. Valerie, Zhang, Wen-Hua, Liu, Zhi-Pan, Young, David J., Hor, T. S. Andy

Journal:

Organometallics

Année:

2013

Langue:

english

Fichier:

PDF, 3.86 MB

english, 2013

36

Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage, and Tafel Kinetics

Fang, Ya-Hui, Wei, Guang-Feng, Liu, Zhi-Pan

Journal:

The Journal of Physical Chemistry C

Année:

2013

Langue:

english

Fichier:

PDF, 2.34 MB

english, 2013

37

A Strange Nickel(I)−Nickel(0) Binuclear Complex and Its Unexpected Ethylene Oligomerization

Weng, Zhiqiang, Teo, Shihui, Liu, Zhi-Pan, Hor, T. S. Andy

Journal:

Organometallics

Année:

2007

Langue:

english

Fichier:

PDF, 87 KB

english, 2007

38

Methanol to Olefin Conversion on HSAPO-34 Zeolite from Periodic Density Functional Theory Calculations: A Complete Cycle of Side Chain Hydrocarbon Pool Mechanism

Wang, Chuan-Ming, Wang, Yang-Dong, Xie, Zai-Ku, Liu, Zhi-Pan

Journal:

The Journal of Physical Chemistry C

Année:

2009

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2009

39

A Systematic Study of CO Oxidation on Metals and Metal Oxides: Density Functional Theory Calculations

Gong, Xue-Qing, Liu, Zhi-Pan, Raval, Rasmita, Hu, P.

Journal:

Journal of the American Chemical Society

Année:

2004

Langue:

english

Fichier:

PDF, 105 KB

english, 2004

40

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material

Zhang, Xiao-Jie, Shang, Cheng, Liu, Zhi-Pan

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 2.98 MB

english, 2013

41

Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings

Li, Ye-Fei, Liu, Zhi-Pan, Liu, LuLu, Gao, Weiguo

Journal:

Journal of the American Chemical Society

Année:

2010

Langue:

english

Fichier:

PDF, 2.72 MB

english, 2010

42

Formic Acid Oxidation at Pt/H 2 O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

Wang, Hui-Fang, Liu, Zhi-Pan

Journal:

The Journal of Physical Chemistry C

Année:

2009

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2009

43

Origin and Activity of Gold Nanoparticles as Aerobic Oxidation Catalysts in Aqueous Solution

Shang, Cheng, Liu, Zhi-Pan

Journal:

Journal of the American Chemical Society

Année:

2011

Langue:

english

Fichier:

PDF, 3.66 MB

english, 2011

44

Optimum nanoparticles for electrocatalytic oxygen reduction: the size, shape and new design

Wei, Guang-Feng, Liu, Zhi-Pan

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2013

45

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions

Zhang, Xiao-Jie, Shang, Cheng, Liu, Zhi-Pan

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 1.27 MB

english, 2013

46

Electrocatalytic oxygen reduction kinetics on Fe-center of nitrogen-doped graphene

Sun, Jing, Fang, Ya-Hui, Liu, Zhi-Pan

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 984 KB

english, 2014

47

Origin of Selectivity Switch in Fischer−Tropsch Synthesis over Ru and Rh from First-Principles Statistical Mechanics Studies

Chen, Jia, Liu, Zhi-Pan

Journal:

Journal of the American Chemical Society

Année:

2008

Langue:

english

Fichier:

PDF, 1.62 MB

english, 2008

48

Why Is Silver Catalytically Active for NO Reduction? A Unique Pathway via an Inverted (NO) 2 Dimer

Liu, Zhi-Pan, Jenkins, Stephen J., King, David A.

Journal:

Journal of the American Chemical Society

Année:

2004

Langue:

english

Fichier:

PDF, 351 KB

english, 2004

49

A New Insight into Fischer−Tropsch Synthesis

Liu, Zhi-Pan, Hu, P.

Journal:

Journal of the American Chemical Society

Année:

2002

Langue:

english

Fichier:

PDF, 72 KB

english, 2002

50

First principles Tafel kinetics of methanol oxidation on Pt(111)

Fang, Ya-Hui, Liu, Zhi-Pan

Journal:

Surface Science

Année:

2015

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2015