Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations
文献类型：期刊论文
| 作者 | Page AJ ; Wang Y ; Li HB ; Irle S ; Morokuma K |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2013 |
| 卷号 | 117期号:28页码:14858-14864 |
| 关键词 | CHEMICAL-VAPOR-DEPOSITION MOLECULAR-DYNAMICS SIMULATION CARBON NANOTUBE NUCLEATION TOTAL-ENERGY CALCULATIONS SINGLE-LAYER GRAPHENE WAVE BASIS-SET GROWTH 1ST-PRINCIPLES NI(111) NI |
| ISSN号 | 1932-7447 |
| 通讯作者 | irle s |
| 中文摘要 | we present quantum chemical simulations demonstrating graphene precursor formation on bcc (111) transition metal surfaces during the chemical vapor deposition process. we observe that the experimentally reported positive curvature of graphene precursors is a consequence of the natural tendency toward pentagon formation during the precursor self-assembly process. density functional theory calculations reveal that the stability of these precursors is driven by the dominance of metal-carbon sigma bonding over metal-carbon pi bonding at the precursor edge. these simulations show that fe(111) catalysts facilitate precursor formation at lower carbon densities and increase precursor stabilities. however, the stronger catalyst-carbon interaction strength in the case of fe(111) significantly promotes catalyst surface degradation. the use of more weakly interacting catalysts, such as ni(111) and cu(111), circumvents this issue. however, qm/md simulations of ni(111)-catalyzed chemical-vapor deposition (cvd) show that graphene nucleation requires a significantly higher carbon density, compared to the case of fe(111). we propose that the performance of different transition metals with respect to catalyzing graphene growth, akin to carbon nanotube growth, correlates with the catalyst-carbon interaction strength. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000322150100046 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49726]  |
| 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 | Page AJ,Wang Y,Li HB,et al. Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations[J]. journal of physical chemistry c,2013,117(28):14858-14864. |
| APA | Page AJ,Wang Y,Li HB,Irle S,&Morokuma K.(2013).Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations.journal of physical chemistry c,117(28),14858-14864. |
| MLA | Page AJ,et al."Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations".journal of physical chemistry c 117.28(2013):14858-14864. |
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。