Adsorption and diffusion of water on graphene from first principles
文献类型：期刊论文
| 作者 | Ma, J ; Michaelides, A ; Alfe, D ; Schimka, L ; Kresse, G ; Wang, EG |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2011 |
| 卷号 | 84期号:3 |
| 关键词 | GENERALIZED GRADIENT APPROXIMATION GRAPHITE INTERACTION CARBON NANOTUBE DENSITY MOLECULE SURFACE ENERGY COMPLEXES CLUSTERS EXCHANGE |
| ISSN号 | 1098-0121 |
| 通讯作者 | Ma, J: Chinese Acad Sci, Inst Phys, Box 603, Beijing 100190, Peoples R China. |
| 中文摘要 | Water monomer adsorption on graphene is examined with state-of-the- art electronic structure approaches. The adsorption energy determinations on this system from quantum Monte Carlo and the random-phase approximation yield small values of <100 meV. These benchmarks provide a deeper understanding of the reactivity of graphene that may underpin the development of improved more approximate methods enabling the accurate treatment of more complex processes at wet-carbon interfaces. As an example, we show how dispersion-corrected density functional theory, which we show gives a satisfactory description of this adsorption system, predicts that water undergoes ultra-fast diffusion on graphene at low temperatures. |
| 收录类别 | SCI |
| 资助信息 | NSFC; EURYI scheme; EPSRC; ERC; Austrian science fund (FWF) [WK CMS (W401), SBF ViCoM (F41)]; Thomas Young Centre |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/33494]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Ma, J,Michaelides, A,Alfe, D,et al. Adsorption and diffusion of water on graphene from first principles[J]. PHYSICAL REVIEW B,2011,84(3). |
| APA | Ma, J,Michaelides, A,Alfe, D,Schimka, L,Kresse, G,&Wang, EG.(2011).Adsorption and diffusion of water on graphene from first principles.PHYSICAL REVIEW B,84(3). |
| MLA | Ma, J,et al."Adsorption and diffusion of water on graphene from first principles".PHYSICAL REVIEW B 84.3(2011). |
入库方式： OAI收割
来源：物理研究所
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