title: Role of Electrostatic Interactions on Engineering Reaction Barriers: The Case of CO Dissociation on Supported Cobalt Particles.
abstract: We demonstrate a systematic optimization of the activation barrier of CO dissociation on cobalt surfaces on the basis of a chemical bonding picture of the corresponding transition structures. In particular, Co clusters adsorbed on MgO(100), graphene, and carbon nanotubes have been investigated. We discovered that the C-O moiety has a polar covalent character at the transition state which is feasibly stabilized by electrostatic interactions. This can be realized by replacing the β-Co atom with a less electronegative transition metal atom. The effect of 13 different substituting elements on CO dissociation has been investigated.
authors.affiliation: Institut für Reine and Angewandte Chemie, Theoretische Chemie, Carl von Ossietzky Universität Oldenburg, Carl-von-Ossietzky-Strasse 9-11, 26129 Oldenburg, Germany.
authors.forename: Wai-Leung
authors.initials: WL
authors.lastname: Yim
authors.affiliation: Institut für Reine and Angewandte Chemie, Theoretische Chemie, Carl von Ossietzky Universität Oldenburg, Carl-von-Ossietzky-Strasse 9-11, 26129 Oldenburg, Germany.
authors.forename: Thorsten
authors.initials: T
authors.lastname: Klüner