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题名: First-principles study of water activation on Cu-ZnO catalysts
作者: Yao, Kun1;  Wang, Sha-Sha1;  Gu, Xiang-Kui1;  Su, Hai-Yan1;  Li, Wei-Xue1
关键词: Water dissociation ;  Density functional theory ;  Copper-zinc oxide catalyst ;  Interface ;  Diffusion
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2013-09-01
DOI: 10.1016/S1872-2067(12)60642-1
卷: 34, 期:9, 页:1705-1711
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: Although many water-related catalytic reactions on Cu-ZnO catalysts, such as methanol steam reforming and water gas shift, have been extensively investigated, little is known about water dissociation on Cu-ZnO catalysts. To reveal the active center for water dissociation on Cu-ZnO catalysts, we performed density functional theory calculations on various domains of Cu-ZnO catalysts, including Cu surfaces, supported ZnO films, and Cu-ZnO interfaces. It is found that water dissociation is hindered by a relatively large energy barrier on both the planar and the stepped Cu surfaces. On supported ZnO films, the barrier of water dissociation is significantly lowered compared with the Cu surfaces and the reaction is essentially thermo-neutral, thus the dissociation reaction will easily reach a state of dynamic equilibrium and dissociative and molecular water can coexist on the film. At the Cu-ZnO interface, water dissociation is exothermic and proceeds essentially without an energy barrier. The enhanced activity of the Cu-ZnO interface is due to the strong adsorption of both the H atom and hydroxyl group, and the step-like structure at the interface. The low energy barrier of hydroxyl diffusion and water-assisted hydrogen diffusion on ZnO films allows water dissociation to occur continuously at the interface. This work highlights the unique role of the Cu-ZnO interface in water dissociation on Cu-ZnO catalysts. (C) 2013, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
关键词[WOS]: GAS SHIFT REACTION ;  AUGMENTED-WAVE METHOD ;  AB-INITIO ;  HYDROGEN-PRODUCTION ;  CO OXIDATION ;  ADSORPTION ;  SURFACES ;  COPPER ;  DISSOCIATION ;  INTERFACE
语种: 英语
WOS记录号: WOS:000324664900010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137937
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Yao, Kun,Wang, Sha-Sha,Gu, Xiang-Kui,et al. First-principles study of water activation on Cu-ZnO catalysts[J]. CHINESE JOURNAL OF CATALYSIS,2013,34(9):1705-1711.
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