CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study
文献类型：期刊论文
| 作者 | Li K ; Jiao MG ; Wang Y ; Wu ZJ |
| 刊名 | surface science
 |
| 出版日期 | 2013 |
| 卷号 | 617页码:149-155 |
| 关键词 | DENSITY-FUNCTIONAL THEORY INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD CARBON-DIOXIDE BIMETALLIC CATALYSTS METHANE DECOMPOSITION METAL-SURFACES NI-ALUMINA BASIS-SET |
| ISSN号 | 0039-6028 |
| 通讯作者 | wang y |
| 中文摘要 | the dissociation of ch4 on nim(111) (m = co, rh or ir) surface has been investigated by using the density functional theory. the possible adsorption sites are proposed and the favorite adsorption site is determined. the potential energy surfaces for ch4 dissociation are presented. by comparing with pure ni(111), it is found that the dissociation of ch4 on nim(111) surface is more favored, especially on m atom of nim(111) surface. nirh and niir show higher catalytic ability for ch4 dissociation than that of nico and pure ni. nirh and niir are predicted to be the good catalyst for ch4 dissociation, in particular the former. (c) 2013 elsevier b.v. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000326141100022 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49508]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li K,Jiao MG,Wang Y,et al. CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study[J]. surface science,2013,617:149-155. |
| APA | Li K,Jiao MG,Wang Y,&Wu ZJ.(2013).CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study.surface science,617,149-155. |
| MLA | Li K,et al."CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study".surface science 617(2013):149-155. |
入库方式： OAI收割
来源：长春应用化学研究所
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