title: Electrocatalysis of borohydride oxidation: a review of density functional theory approach combined with experimental validation.
abstract: The electrocatalysis of borohydride oxidation is a complex, up-to-eight-electron transfer process, which is essential for development of efficient direct borohydride fuel cells. Here we review the progress achieved by density functional theory (DFT) calculations in explaining the adsorption of BH4(-) on various catalyst surfaces, with implications for electrocatalyst screening and selection. Wherever possible, we correlate the theoretical predictions with experimental findings, in order to validate the proposed models and to identify potential directions for further advancements.
authors.affiliation: Graduate School of Engineering, University of Fukui, 3-9-1 Bunkyo, Fukui 910-8507, Japan.
authors.forename: Mary Clare Sison
authors.initials: MC
authors.lastname: Escaño
authors.forename: Ryan Lacdao
authors.initials: RL
authors.lastname: Arevalo
authors.forename: Elod
authors.initials: E
authors.lastname: Gyenge
authors.forename: Hideaki
authors.initials: H
authors.lastname: Kasai