Effect of Pd Doping on Water Dissociation on ZnO(1120) Surface

doi:10.3724/SP.J.1088.2012.20526

Abstract

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.

Key words: palladium, doping, zinc oxide, water, dissociation, density functional theory

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, 33(8): 1427-1431.

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URL: https://www.cjcatal.com/EN/10.3724/SP.J.1088.2012.20526

https://www.cjcatal.com/EN/Y2012/V33/I8/1427

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