title: Can Si-doped graphene activate or dissociate O2 molecule?
abstract: Recently, the adsorption and dissociation of oxygen molecule on a metal-free catalyst has attracted considerable attention due to the fundamental and industrial importance. In the present work, we have investigated the adsorption and dissociation of O(2) molecule on pristine and silicon-doped graphene, using density functional theory calculations. We found that O(2) is firstly adsorbed on Si-doped graphene by [2+1] or [2+2] cycloaddition, with adsorption energies of -1.439 and -0.856eV, respectively. Following this, the molecularly adsorbed O(2) can be dissociated in different pathways. In the most favorable reaction path, the dissociation barrier of adsorbed O(2) is significantly reduced from 3.180 to 0.206eV due to the doping of silicon into graphene. Our results may be useful to further develop effective metal-free catalysts for the oxygen reduction reactions (ORRs), thus greatly widening the potential applications of graphene.
authors.affiliation: Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin, China.
authors.forename: Ying
authors.initials: Y
authors.lastname: Chen
authors.forename: Xiao-chun
authors.initials: XC
authors.lastname: Yang
authors.forename: Yue-jie
authors.initials: YJ
authors.lastname: Liu
authors.forename: Jing-xiang
authors.initials: JX
authors.lastname: Zhao
authors.forename: Qing-hai
authors.initials: QH
authors.lastname: Cai
authors.forename: Xuan-zhang
authors.initials: XZ
authors.lastname: Wang
mesh_terms: D000327:Adsorption; D037741:Fullerenes / Q000737:chemistry; D006108:Graphite / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D010100:Oxygen / Q000737:chemistry*; D012825:Silicon / Q000737:chemistry*
chemical_list: D037741:Fullerenes; C530172:pristine (C60); D006108:Graphite; D010100:Oxygen; D012825:Silicon