Ag monolayer doped by Pt atom on WC (0001) surface: A good catalyst for H2 dissociation with high sulfur tolerance |
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| Affiliation: | 1. College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China;2. National Demonstration Center for Experimental Physics Education (Henan Normal University), Xinxiang, Henan 453007, China;3. Collaborative Innovation Center of Nano Functional Materials and Applications, Henan Province, China;1. School of Chemical Engineering, Northwest University, Xi''an, 710069, China;2. Chemical Engineering Research Center of the Ministry of Education for Advanced Use Technology of Shanbei Energy, Shaanxi Research Center of Engineering Technology for Clean Coal Conversion, Northwest University, Xi''an, 710069, China;3. International Science & Technology Cooperation Base of MOST for Clean Utilization of Hydrocarbon Resources, Collaborative Innovation Center for Development of Energy and Chemical Industry in Northern Shaanxi, Xi''an, 710069, China;1. State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation (Southwest Petroleum University), Chengdu, Sichuan 610500, China;2. Pangang Group Research Institute Co., Ltd., Chengdu, Sichuan, 610303, China;3. School of Material Science and Engineering (Sichuan University), Chengdu, Sichuan, 610000, China;1. School of Metallurgy and Environment, Central South University, Changsha, 410083, China;2. Engineering Research Center of Advanced Battery Materials, The Ministry of Education, Changsha, China |
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| 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. |
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| Keywords: | Solid oxide fuel cell WC (0001) Sulfur tolerance |
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