Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface
文献类型：期刊论文
| 作者 | Li,Kai ; He,Chaozheng ; Jiao,Menggai ; Wang,Ying ; Liu,Jingyao ; Wu,Zhijian |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2014 |
| 卷号 | 118期号:31页码:17662-17669 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATION TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD GRAPHENE GROWTH STEP-EDGE BASIS-SET NUCLEATION CU COPPER 1ST-PRINCIPLES |
| 通讯作者 | wang,y |
| 英文摘要 | the possible c2hy (y = 2-6) formation reactions (chx + chz -> c2hy (y = x + z)) and activated second-order chx+1 + chz-1 reactions (chx + chz -> chx+1 + chz-1) during ch4 dissociation on cu(100) surface have been investigated by using the density functional theory. our results show that c2hy (y = 2, 4) formation reactions are favorable both kinetically and thermodynamically, compared with the direct dehydrogenation of ch4 (chx -> chx-1 + h) and second-order chx+1 + chz-1 reactions. the second-order chx+1 + chz-1 reactions are less competitive compared with the direct dehydrogenation of chx both dft calculations and microldnetic model demonstrate that the reaction ch + ch -> c2h2 is a major channel to produce c2h7 at a temperature of 860 degrees c, followed by ch3 + ch -> c2h4. when the h-2 influence is introduced, the major intermediate changes from ch to ch3 on cu(100) surface with the increase of h-2 partial pressure, while the coverage difference between ch and ch3 is not significant. this means that both species will have a large influence on the graphene growth mechanism. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-10-27 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/56197]  |
| 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. Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface[J]. journal of physical chemistry c,2014,118(31):17662-17669. |
| APA | Li,Kai,He,Chaozheng,Jiao,Menggai,Wang,Ying,Liu,Jingyao,&Wu,Zhijian.(2014).Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface.journal of physical chemistry c,118(31),17662-17669. |
| MLA | Li,Kai,et al."Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface".journal of physical chemistry c 118.31(2014):17662-17669. |
入库方式： OAI收割
来源：长春应用化学研究所
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