Volume 165; Issue 1

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Catalysis Today
Volume 165; Issue 1

Catalysis Today

Volume 165; Issue 1

1

Structure evolution of Pt–3d transition metal alloys under reductive and oxidizing conditions and effect on the CO oxidation: a first-principles study

Hai-Yan Su, Xiang-Kui Gu, Xiufang Ma, Yong-Hui Zhao, Xin-He Bao, Wei-Xue Li

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 749 KB

english, 2011

2

Effects of heat and mass transfer on the kinetics of CO oxidation over RuO2(1 1 0) catalyst

Donghai Mei, Guang Lin

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 479 KB

english, 2011

3

Adsorption and reactions of NOx on RuO2(1 1 0)

Hangyao Wang, William F. Schneider

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

4

Reaction mechanism of tert-butylation of phenol with tert-butyl alcohol over H-β zeolite: An ONIOM study

Xiaowa Nie, Michael J. Janik, Xinwen Guo, Xin Liu, Chunshan Song

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.23 MB

english, 2011

5

Challenges in the first-principles description of reactions in electrocatalysis

Sebastian Schnur, Axel Groß

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

6

Does confinement effect always enhance catalytic activity? A theoretical study of H2 dissociation on CNT supported gold clusters

Zhe Li, Zhao-Xu Chen, Guo-Jun Kang, Xiang He

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

7

A density functional theory study of small Au nanoparticles at CeO2 surfaces

Wen-Jun Zhu, Jie Zhang, Xue-Qing Gong, Guanzhong Lu

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.34 MB

english, 2011

8

Water splitting on TiO2 nanotube arrays

Qiang-qiang Meng, Jian-guo Wang, Qin Xie, Hua-qing Dong, Xiao-nian Li

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 854 KB

english, 2011

9

Understanding of ethanol decomposition on Rh(1 1 1) from density functional theory and kinetic Monte Carlo simulations

YongMan Choi, Ping Liu

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 948 KB

english, 2011

10

Effect of Pd surface structure on the activation of methyl acetate

Lijun Xu, Ye Xu

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.65 MB

english, 2011

11

The role of transition metal interfaces on the electronic transport in lithium–air batteries

Jingzhe Chen, Jens S. Hummelshøj, Kristian S. Thygesen, Jon S.G. Myrdal, Jens K. Nørskov, Tejs Vegge

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.35 MB

english, 2011

12

Adsorption and activation of CO2 over the Cu–Co catalyst supported on partially hydroxylated γ-Al2O3

Shuxia Yin, Todd Swift, Qingfeng Ge

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.30 MB

english, 2011

13

Electrocatalyst design from first principles: A hydrogen-production catalyst inspired by nature

Federico Zipoli, Roberto Car, Morrel H. Cohen, Annabella Selloni

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.96 MB

english, 2011

14

Theoretical studies of Na+ location in ZSM-5: Model selection for accurate coordination structure and energetics

Zhen-Kun Chu, Gang Fu, Xin Xu

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1006 KB

english, 2011

15

An understanding of chemoselective hydrogenation on crotonaldehyde over Pt(1 1 1) in the free energy landscape: The microkinetics study based on first-principles calculations

Xiao-Ming Cao, Robbie Burch, Chris Hardacre, P. Hu

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 514 KB

english, 2011

16

Density functional theory investigations on the catalytic mechanisms of hydrazine decompositions on Ir(1 1 1)

Ping-Xia Zhang, Yang-Gang Wang, Yan-Qiang Huang, Tao Zhang, Guo-Shi Wu, Jun Li

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 2.39 MB

english, 2011

17

Spontaneous reduction of O2 on PtVFe nanocatalysts

Lichang Wang, Joseph I. Williams, Tao Lin, Chuan-Jian Zhong

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.12 MB

english, 2011

18

Dissociation of methanol on hydroxylated TiO2-B (1 0 0) surface: Insights from first principle DFT calculation

Weijia Liu, Jian-guo Wang, Xiaojing Guo, Wei Fang, Mingjie Wei, Xiaohua Lu, Linghong Lu

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 2.16 MB

english, 2011

19

Reactivity of hydrogen and methanol on (0 0 1) surfaces of WO3, ReO3, WO3/ReO3 and ReO3/WO3

Sanliang Ling, Donghai Mei, Maciej Gutowski

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 1.56 MB

english, 2011

20

Pd ensemble effects on oxygen hydrogenation in AuPd alloys: A combined density functional theory and Monte Carlo study

Hyung Chul Ham, J. Adam Stephens, Gyeong S. Hwang, Jonghee Han, Suk Woo Nam, Tae Hoon Lim

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 794 KB

english, 2011

21

Density functional theory study of the effect of subsurface H, C, and Ag on C2H2 hydrogenation on Pd(1 1 1)

Pavithra Tiruppathi, John J. Low, Ally S.Y. Chan, Simon R. Bare, Randall. J. Meyer

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 989 KB

english, 2011

22

Preface

Qingfeng Ge, Jian-guo Wang, Jun Li

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 73 KB

english, 2011

23

IFC - Editorial Board

Journal:

Catalysis Today

Year:

2011

Language:

english

File:

PDF, 36 KB

english, 2011