title: Diffusion and desorption of oxygen atoms on graphene.
abstract: To understand the reversible oxidation of graphene in a recent experiment, a density-functional theory study is performed. The adsorption energy of isolated oxygen atom on graphene is 2.3 eV, indicating a strong interaction between them. However, the migration barrier of oxygen atoms on graphene is only 0.8 eV and oxygen diffusion is still possible. Provided with this possibility, we find that, although a single oxygen atom is very difficult to desorb, cooperative desorption of two oxygen atoms is feasible.
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China. School of Physics Science and Technology and Jiangsu Key Laboratory for NSLSCS,Nanjing Normal University, Nanjing, Jiangsu 210023, People's Republic of China.
authors.forename: Yafei
authors.initials: Y
authors.lastname: Dai
authors.forename: Shuang
authors.initials: S
authors.lastname: Ni
authors.forename: Zhenyu
authors.initials: Z
authors.lastname: Li
authors.forename: Jinlong
authors.initials: J
authors.lastname: Yang
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D004058:Diffusion; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D053758:Nanoparticles / Q000737:chemistry* / Q000648:ultrastructure*; D010100:Oxygen / Q000737:chemistry*
chemical_list: D006108:Graphite; D010100:Oxygen