Computational analysis of atomic C and S adsorption on Ni,Cu, and Ni-Cu SOFC anode surfaces |
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| Authors: | Lichao Jia Xin Wang Bin Hua Wenlu Li Bo Chi Jian Pu Songliu Yuan Li Jian |
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| Affiliation: | 1. School of Materials Science and Engineering, State Key Lab of Material Processing and Die & Mould Technology, Huazhong University of Science and Technology, Wuhan, Hubei 430074, China;2. School of Physics, Huazhong University of Science and Technology, Wuhan, Hubei 430074, China |
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| Abstract: | 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 of Ni(111) and Cu(111) surfaces; forming Ni-Cu alloy by addition of Cu into Ni weakens the adsorption of C and S with lowered adsorption energies due to less overlapping between the C 2p or S 3p and the metallic 3d orbits. |
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| Keywords: | First-principle Anode Adsorption Carbon Sulfur Solid oxide fuel cells |
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