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Carbon deposition and sulfur poisoning are issues that limit the state-of-the-art Ni-YSZ anode material of solid oxide fuel cell to be used in direct hydro-carbon fuels. In the present study, density functional theory calculations are performed to investigate the adsorption of C and S on Ni(111), Cu(111) and alloyed Ni-Cu(111) surfaces. It is confirmed that C and S energetically favor the hollow sites...
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