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题名: First-Principles Study of Carbon Monoxide Oxidation on Ag(111) in Presence of Subsurface Oxygen and Stepped Ag(221)
作者: Su, Hai-Yan1, 2, 3;  Zeng, Zhenhua1, 2, 3;  Bao, Xin-He1;  Li, Wei-Xue1, 2
通讯作者: 包信和 ;  李微雪
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2009-05-14
DOI: 10.1021/jp809436h
卷: 113, 期:19, 页:8266-8272
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 507,502
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: The role of subsurface oxygen in Ag(111) and the step edge of vicinal Ag(221) on CO oxidation were studied by using density functional theory calculations. For high oxygen coverage, the formation of subsurface oxygen is not only energetically favorable but also kinetically likely. CO oxidation with on-surface atomic oxygen is facile with a barrier of about 0.16 eV, whereas the reaction with subsurface oxygen is hindered because of the significant barrier for diffusion of the subsurface oxygen to the surface from the subsurface region. It is found that the adsorption of molecules (CO, atomic O and O(2)) is stabilized in the presence of subsurface oxygen, and surface reactivity is enhanced. An energetically favorable reaction pathway for CO oxidation with O(2) is identified, with a reaction barrier of 0.23 eV via a unique four-center O(2)center dot center dot center dot CO intermediate. A catalytic cycle for CO oxidation on Ag(111) in the presence of subsurface oxygen is proposed. On Ag(221) surfaces, our calculations show that both the adsorption of the reactants and 02 dissociation, with a calculated barrier of 0.42 eV compared to 0.95 eV for the clean Ag(111), are promoted significantly at the step edge, and the reactivity for CO oxidation is improved accordingly.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  PYROLYTIC-GRAPHITE HOPG ;  CO OXIDATION ;  ETHYLENE EPOXIDATION ;  MOLECULAR-OXYGEN ;  SILVER CATALYSTS ;  SURFACE ;  SELECTIVITY ;  NANOPARTICLES ;  ADSORPTION
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000265895500043
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/102293
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, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Su, Hai-Yan,Zeng, Zhenhua,Bao, Xin-He,et al. First-Principles Study of Carbon Monoxide Oxidation on Ag(111) in Presence of Subsurface Oxygen and Stepped Ag(221)[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2009,113(19):8266-8272.
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