A theoretical study of CH4 dissociation on NiPd(111) surface
文献类型：期刊论文
| 作者 | Li K ; Zhou ZJ ; Wang Y ; Wu ZJ |
| 刊名 | surface science
 |
| 出版日期 | 2013 |
| 卷号 | 612页码:63-68 |
| 关键词 | INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD PD-NI CATALYSTS METHANE DECOMPOSITION CARBON DEPOSITION BIMETALLIC CATALYSTS SYNTHESIS GAS BASIS-SET CO2 |
| ISSN号 | 0039-6028 |
| 通讯作者 | wang y |
| 中文摘要 | the ch4 dissociation on the nipd(111) surface is studied by using the density functional theory (dft). the possible adsorption sites are proposed and the favorite adsorption site(s) are determined. the potential energy curve for ch4 dissociation is presented. compared with pure ni(111) and pd(111) surfaces, the dissociation of ch4 on nipd(111) surface is more favored, especially on the ni reaction center of nipd(111) surface. the introduction of pd improves the ni catalytic ability for ch4 dissociation. a synergistic effect exists between ni and pd that results in an improved catalytic performance for ch4 disassociation over that of either parent metal. bimetallic nipd is predicted to be a good catalyst for ch4 dissociation, in good agreement with experiment. (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:000317809100013 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49842]  |
| 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,Zhou ZJ,Wang Y,et al. A theoretical study of CH4 dissociation on NiPd(111) surface[J]. surface science,2013,612:63-68. |
| APA | Li K,Zhou ZJ,Wang Y,&Wu ZJ.(2013).A theoretical study of CH4 dissociation on NiPd(111) surface.surface science,612,63-68. |
| MLA | Li K,et al."A theoretical study of CH4 dissociation on NiPd(111) surface".surface science 612(2013):63-68. |
入库方式： OAI收割
来源：长春应用化学研究所
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