• 文献标题:   Adsorption and diffusion of water on graphene from first principles
  • 文献类型:   Article
  • 作  者:   MA J, MICHAELIDES A, ALFE D, SCHIMKA L, KRESSE G, WANG EG
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Chinese Acad Sci
  • 被引频次:   149
  • DOI:   10.1103/PhysRevB.84.033402
  • 出版年:   2011

▎ 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.