• 文献标题:   An ab initio study of oxygen on strained graphene
  • 文献类型:   Article
  • 作  者:   NGUYEN MT
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984 EI 1361-648X
  • 通讯作者地址:   Abdus Salam Int Ctr Theoret Phys
  • 被引频次:   17
  • DOI:   10.1088/0953-8984/25/39/395301
  • 出版年:   2013

▎ 摘  要

Graphene under strain exhibits new fascinating properties. In this work, I show that lattice strain introduced by uniform expansion of unit cells can strongly modify the chemical properties of graphene. By employing density functional theory calculations I found that strain enhances the bonding between atomic oxygen and graphene. Strain also increases the diffusion energy barrier of atomic oxygen on graphene; however, it reduces the activation energy for oxygen migrating through the graphene sheet. Strong stability enhancement of atomic oxygen on graphene induced by strain would also change molecular oxygen dissociation reactions from endothermic to exothermic.