Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study
文献类型：期刊论文
| 作者 | Ma, Xiufang1,2,3; Su, Hai-yan1,2; Deng, Huiqiu4; Li, Wei-Xue1,2 |
| 刊名 | catalysis today
 |
| 出版日期 | 2011-02-02 |
| 卷号 | 160期号:1页码:228-233 |
| 关键词 | Carbon monoxide Dissociation Rhodium Manganese First-principles |
| 英文摘要 | efficient co activation on rh particles promoted by mn cocatalysts is important to the activity for the conversion of the syngas (co and h(2)) to hydrocarbon and oxygenates. to study the effect of the step edge and promotion of mn cocatalysts on co activation, we studied the co dissociation on mn-decorated rh(1 1 1) and stepped rh(5 5 3) surfaces using density functional theory calculations. we found that the presence of the step edge and mn stabilizes the transition state and reaction products: compared to clean rh(1 1 1), calculated barrier for co dissociation on mn-decorated rh(5 5 3) is lowered by about 1.60 ev, and corresponding reaction energies with respect to co in gas phase changes from endothermic (0.21 ev) to strong exothermic (-1.73 ev). the present work indicates that the addition of mn cocatalysts and decrease of rh particle sizes improves greatly the activity of co dissociation. (c) 2010 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 类目[WOS] | chemistry, applied ; chemistry, physical ; engineering, chemical |
| 研究领域[WOS] | chemistry ; engineering |
| 关键词[WOS] | fischer-tropsch synthesis ; supported rhodium catalysts ; temperature methanol synthesis ; density-functional theory ; biomass-derived syngas ; co hydrogenation ; synthesis gas ; rh catalysts ; heterogeneous catalysis ; metal crystallites |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000286454100029 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142615]  |
| 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.Chinese Acad Sci, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat & Theoret Chem, Dalian 116023, Liaoning, Peoples R China 3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China 4.Hunan Univ, Coll Phys & Microelect Sci, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ma, Xiufang,Su, Hai-yan,Deng, Huiqiu,et al. Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study[J]. catalysis today,2011,160(1):228-233. |
| APA | Ma, Xiufang,Su, Hai-yan,Deng, Huiqiu,&Li, Wei-Xue.(2011).Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study.catalysis today,160(1),228-233. |
| MLA | Ma, Xiufang,et al."Carbon monoxide adsorption and dissociation on Mn-decorated Rh(111) and Rh(553) surfaces: A first-principles study".catalysis today 160.1(2011):228-233. |
入库方式： OAI收割
来源：大连化学物理研究所
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