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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)
关键词Ab 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
刊名JOURNAL OF CHEMICAL PHYSICS
2008-12-28
DOI10.1063/1.3046691
129期:24页:244711-1-244711-8
收录类别SCI
文章类型Article
部门归属5
项目归属507
产权排名2;1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]SUPPORTED RHODIUM CATALYSTS ; PROMOTED RHODIUM ; CO HYDROGENATION ; OXYGEN REDUCTION ; CARBON-MONOXIDE ; RH(111) ; SYNGAS ; MN ; CHEMISORPTION ; CONVERSION
英文摘要Density 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.
语种英语
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WOS记录号WOS:000262226800044
引用统计
被引频次:8[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/321008/101423
专题中国科学院大连化学物理研究所
通讯作者Li WX(李微雪)
作者单位1.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
推荐引用方式
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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