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Atomic and molecular adsorption on RhMn alloy surface: A first principles study
Ma, Xiufang1,2; Deng, Huiqiu1; Yang, Ming-Mei2; Li, Wei-Xue2; Li WX(李微雪)
KeywordAb Initio Calculations Adsorbed Layers Adsorption Binding Energy Carbon Carbon Compounds Density Functional Theory Electronic Structure Free Radicals Hydrogen Manganese Alloys Nitrogen Nitrogen Compounds Organic Compounds Oxygen Oxygen Compounds Rhodium Alloys Segregation Surface Segregation
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2008-12-28
DOI10.1063/1.3046691
Volume129Issue:24Pages:244711-1-244711-8
Indexed BySCI
SubtypeArticle
Department5
Funding Project507
Contribution Rank2;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordSUPPORTED RHODIUM CATALYSTS ; PROMOTED RHODIUM ; CO HYDROGENATION ; OXYGEN REDUCTION ; CARBON-MONOXIDE ; RH(111) ; SYNGAS ; MN ; CHEMISORPTION ; CONVERSION
AbstractDensity functional theory calculations have been employed to study the effects of alloy on energetics and preferential adsorption sites of atomic (H, C, N, O, S), molecular (N(2), NO, CO), and radical (CH(3), OH) adsorption on RhMn(111) alloy surface, and underlying electronic and structural reasons have been mapped out. We find that though Mn is energetically favorable to stay in the subsurface region, the RhMn surface alloy may be developed via the segregation induced by strong interaction between oxygen-containing species and Mn. Independent of adsorbates (not including O and OH), the interactions between these species and Rh atoms are preferential, and enhanced in general due to the ligand effects induced by Mn nearby. In contrast, oxygen-containing species (atomic oxygen and hydroxyl) prefer to coordinate with Mn atom due to the significant hybridization between oxygen and Mn, a manifestation of the ensemble effects. The order of the binding energies on RhMn alloy surface from the least to the most strongly bound is N(2)< CH(3)< CO < NO < H < OH < O < N < S < C, which is also found on Rh(111) surface, due to the distinct reactivity of these species overwhelming the ligand/ensemble effects present in surface alloy. The implication of the modification of the adsorption energy, site preferences, and their relative stability on RhMn alloy surface, on the syngas (CO+H(2)) selective conversion, are discussed.
Language英语
URL查看原文
WOS IDWOS:000262226800044
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/101423
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi WX(李微雪)
Affiliation1.Hunan Univ, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Ma, Xiufang,Deng, Huiqiu,Yang, Ming-Mei,et al. Atomic and molecular adsorption on RhMn alloy surface: A first principles study[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129(24):244711-1-244711-8.
APA Ma, Xiufang,Deng, Huiqiu,Yang, Ming-Mei,Li, Wei-Xue,&李微雪.(2008).Atomic and molecular adsorption on RhMn alloy surface: A first principles study.JOURNAL OF CHEMICAL PHYSICS,129(24),244711-1-244711-8.
MLA Ma, Xiufang,et al."Atomic and molecular adsorption on RhMn alloy surface: A first principles study".JOURNAL OF CHEMICAL PHYSICS 129.24(2008):244711-1-244711-8.
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