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First-Principles Study of Carbon Monoxide Oxidation on Ag(111) in Presence of Subsurface Oxygen and Stepped Ag(221)
Su, Hai-Yan1,2,3; Zeng, Zhenhua1,2,3; Bao, Xin-He1; Li, Wei-Xue1,2; Bao XH(包信和); Li WX(李微雪)
刊名JOURNAL OF PHYSICAL CHEMISTRY C
2009-05-14
DOI10.1021/jp809436h
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; PYROLYTIC-GRAPHITE HOPG ; CO OXIDATION ; ETHYLENE EPOXIDATION ; MOLECULAR-OXYGEN ; SILVER CATALYSTS ; SURFACE ; SELECTIVITY ; NANOPARTICLES ; ADSORPTION
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.
语种英语
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WOS记录号WOS:000265895500043
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被引频次:22[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/102293
专题中国科学院大连化学物理研究所
通讯作者Bao XH(包信和); Li WX(李微雪)
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
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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.
APA Su, Hai-Yan,Zeng, Zhenhua,Bao, Xin-He,Li, Wei-Xue,包信和,&李微雪.(2009).First-Principles Study of Carbon Monoxide Oxidation on Ag(111) in Presence of Subsurface Oxygen and Stepped Ag(221).JOURNAL OF PHYSICAL CHEMISTRY C,113(19),8266-8272.
MLA Su, Hai-Yan,et al."First-Principles Study of Carbon Monoxide Oxidation on Ag(111) in Presence of Subsurface Oxygen and Stepped Ag(221)".JOURNAL OF PHYSICAL CHEMISTRY C 113.19(2009):8266-8272.
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