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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)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY C
2009-05-14
DOI10.1021/jp809436h
Volume113Issue:19Pages:8266-8272
Indexed BySCI
SubtypeArticle
Department5
Funding Project507,502
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science
WOS KeywordDENSITY-FUNCTIONAL THEORY ; PYROLYTIC-GRAPHITE HOPG ; CO OXIDATION ; ETHYLENE EPOXIDATION ; MOLECULAR-OXYGEN ; SILVER CATALYSTS ; SURFACE ; SELECTIVITY ; NANOPARTICLES ; ADSORPTION
AbstractThe 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.
Language英语
URL查看原文
WOS IDWOS:000265895500043
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Cited Times:23[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/102293
Collection中国科学院大连化学物理研究所
Corresponding AuthorBao XH(包信和); Li WX(李微雪)
Affiliation1.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
GB/T 7714
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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