Hydrogen Oxidation Reaction at the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Ni</mml:mi><mml:mo>/</mml:mo><mml:mi>YSZ</mml:mi></mml:math>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.