title: Hydrogen oxidation reaction at the Ni/YSZ anode of solid oxide fuel cells from first principles.
abstract: By means of ab initio simulations we here provide a comprehensive scenario for hydrogen oxidation reactions at the Ni/zirconia anode of solid oxide fuel cells. The simulations have also revealed that in the presence of water chemisorbed at the oxide surface, the active region for H oxidation actually extends beyond the metal/zirconia interface unraveling the role of water partial pressure in the decrease of the polarization resistance observed experimentally.
authors.affiliation: School of Physics and CRANN, College Green Dublin, Ireland. c.cucinotta@tcd.ie
authors.forename: Clotilde S
authors.initials: CS
authors.lastname: Cucinotta
authors.forename: Marco
authors.initials: M
authors.lastname: Bernasconi
authors.forename: Michele
authors.initials: M
authors.lastname: Parrinello