Atomic and molecular adsorption on RhMn alloy surface: A first principles study
文献类型：期刊论文
| 作者 | Ma, Xiufang1,2; Deng, Huiqiu1; Yang, Ming-Mei2; Li, Wei-Xue2 |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2008-12-28 |
| 卷号 | 129期号:24页码:244711-1-244711-8 |
| 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 |
| 产权排序 | 2;1 |
| 通讯作者 | 李微雪 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000262226800044 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/101423]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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