Ag monolayer doped by Pt atom on WC (0001) surface: A good catalyst for H2 dissociation with high sulfur tolerance

Abstract

H2 dissociation barriers on Ag (111), Ag monolayer on WC (0001) (AgML/WC), Ag monolayer doped by Pt atom on WC (0001) (AgMLPt-d/WC) surface are decreasing from 1.07 to 0.03 eV. The ab initio atomistic thermodynamic data shows that at typical planar SOFC operating temperatures of 923–1073 K, under 100000-ppm pH2S/pH2, AgMLPt-d/WC can be sulfur free clean surface. Therefore, compared with traditional Nickel/Yttria-stabilized zirconia (Ni/YSZ) Solid Oxide Fuel Cells (SOFCs) anode, AgMLPt-d/WC shows high activity towards H2 dissociation and high tolerance of sulfur poisoning.