title: Charge transfer, bonding conditioning and solvation effect in the activation of the oxygen reduction reaction on unclustered graphitic-nitrogen-doped graphene.
abstract: The monodentate associative chemisorption of molecular oxygen on unclustered graphitic-nitrogen-doped graphene requires two nitrogen dopants per activated molecule. Significant charge transfers from regions corresponding to distant nitrogen-dopants, the presence of a nitrogen-dopant adjacent to the carbon atom acting as an active site, which favours its transition from a sp(2) hybridization state to sp(3), and the solvation effect turn the investigated mechanism to a favourable process.
authors.affiliation: Instituto Tecnológico de Informática, Ciudad Politécnica de la Innovación, Camino de Vera s/n, E-46022 Valencia, Spain.
authors.forename: Adolfo
authors.initials: A
authors.lastname: Ferre-Vilaplana
authors.forename: Enrique
authors.initials: E
authors.lastname: Herrero