Theoretical Investigations of NiYSZ in the Presence of H[sub 2]S

Quantum chemistry and molecular dynamics were used to evaluate the performance of solid oxide fuel cell anode materials in the presence of and . The most common anode material Ni-yttria-stabilized zirconia (Ni-YSZ) was used for the study. It was found that the presence of has an important effect on the oxidation of . Thermodynamics and transport limitations favor the oxidation of instead of . Furthermore it is predicted that the presence of slows down the oxidation of the hydrogen due to transport limitations (the molecules tend to be surrounded by molecules in the media).