A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces
文献类型：期刊论文
| 作者 | Li, Kai ; He, Chaozheng ; Jiao, Menggai ; Wang,Ying ; Wu,Zhijian |
| 刊名 | carbon
 |
| 出版日期 | 2014 |
| 卷号 | 74期号:10页码:255-265 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATION TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD CATALYTIC-HYDROGENATION DEFECTIVE GRAPHENE HIGH-QUALITY BASIS-SET COPPER CVD TRANSITION |
| 通讯作者 | wang,y |
| 英文摘要 | the influence of hydrogen for ch4 dissociation on cu(1 1 1) and ni(1 1 1) surfaces has been investigated by using the density functional theory. the two possible reactions, i.e. h-abstraction reaction (chx + h -> chx-1 + h-2) and direct dehydrogenation reaction (chx + h -> chx-1 + 2h), are studied. our results show that h-abstraction reaction has higher energy barrier than direct dehydrogenation reaction on cu(1 11), while for ni(1 1 1), only. the direct dehydrogenation reaction is observed. the microkinetic analysis supports that h-abstraction reaction is less competitive than the direct dehydrogenation reaction at broad coverage of h atom on cu(1 1 1) surface. the major intermediate changes from ch to ch3 on cu(1 1 1) and ni(1 1 1) with the increase of h-2 partial pressure. furthermore, the behavior of free c atoms on both clean and h pre-adsorbed metal surfaces is discussed. the adsorbed h atom hinders the polymerization of the c atoms on cu(1 1 1), resulting in sufficient time for c relaxed to the most stable site and further lead to a prefect graphene pattern formation, while h atom has little effect on such process for ni(1 1 1). (c) 2014 elsevier ltd. all rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000336339400027 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/51067]  |
| 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, Kai,He, Chaozheng,Jiao, Menggai,et al. A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces[J]. carbon,2014,74(10):255-265. |
| APA | Li, Kai,He, Chaozheng,Jiao, Menggai,Wang,Ying,&Wu,Zhijian.(2014).A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces.carbon,74(10),255-265. |
| MLA | Li, Kai,et al."A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces".carbon 74.10(2014):255-265. |
入库方式： OAI收割
来源：长春应用化学研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。