title: Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations.
abstract: The reactivity of sp(2) carbon materials is studied using the adsorption and dissociation of O2 on graphene and graphene oxide as model systems. The reactions on the basal plane, zigzag and armchair edges of graphene and graphene oxide with different oxygen-containing groups are calculated using first principles calculations. Two Brønsted-Evans-Polanyi relationships are identified and an electron delocalization model is suggested to understand the general trend of reactivity for sp(2) carbon materials.
authors.affiliation: State Key Laboratory of Chemical Engineering, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai, P R China.
authors.forename: Ziyun
authors.initials: Z
authors.lastname: Wang
authors.forename: Bo
authors.initials: B
authors.lastname: Yang
authors.forename: Yulong
authors.initials: Y
authors.lastname: Wang
authors.forename: Yifang
authors.initials: Y
authors.lastname: Zhao
authors.forename: X-M
authors.initials: XM
authors.lastname: Cao
authors.forename: P
authors.initials: P
authors.lastname: Hu