Ag monolayer doped by Pt atom on WC (0001) surface: A good catalyst for H_2 dissociation with high sulfur tolerance

摘要

H-2 dissociation barriers on Ag (111), Ag monolayer on WC (0001) (Ag-ML/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 pH(2)S/pH(2), AgMLPt-d/WC can be sulfur free clean surface. Therefore, compared with traditional NickeVYttria-stabilized zirconia (Ni/YSZ) Solid Oxide Fuel Cells (SOFCs) anode, AgMLPt-d/WC shows high activity towards H-2 dissociation and high tolerance of sulfur poisoning. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.