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Chinese Journal of Catalysis 2012, Vol. 33 Issue (8) :1427-1431    DOI: 10.3724/SP.J.1088.2012.20526
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Effect of Pd Doping on Water Dissociation on ZnO(1120) Surface
GU Xiangkui, DING Wuchen, HUANG Chuanqi, LI Weixue*
State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Liaoning, China

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Abstract Water monomer adsorption and dissociation on clean and Pd-doped ZnO(1120) surface were investigated by using density functional theory calculations. It was found that water monomer on clean ZnO(1120) prefers the molecular adsorption rather than dissociation. However, its dissociation on Pd-doped ZnO became exothermic with reaction energy of -0.21 eV and kinetically facile with barrier of 0.36 eV, due to enhanced bonding strength of the product OH and H.
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GU Xiang-Kui
DING Wu-Chen
HUANG Chuan-Qi
LI Wei-Xue
Keywordspalladium   doping   zinc oxide   water   dissociation   density functional theory     
Received 2012-05-15; published 2012-07-11
Cite this article:   
GU Xiang-Kui, DING Wu-Chen, HUANG Chuan-Qi, LI Wei-Xue.Effect of Pd Doping on Water Dissociation on ZnO(1120) Surface[J]  Chinese Journal of Catalysis, 2012,V33(8): 1427-1431
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http://www.chxb.cn/EN/10.3724/SP.J.1088.2012.20526     or     http://www.chxb.cn/EN/Y2012/V33/I8/1427
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