Kim, Ji-Su Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T09:04:37Z 2024-01-20T09:04:37Z 2021-09-05 2014-08 1862-6300 https://pubs.kist.re.kr/handle/201004/126525 We investigated the effect of Cu alloying on S poisoning of a Ni surface via ab initio thermodynamics calculations. We found that the Cu segregation on the Ni surface weakened the S adsorption on the surface. In order to understand the weakening of the S adsorption, the S adsorption energy was evaluated as a function of d-band center with consideration of the weighted d-band scheme. The increase of Cu concentration on the top surface shifted the d-band center downward from the Fermi-level, and therefore decreased the S adsorption energy. The Cu segregation on the top surface played a key role for the improvement of S tolerance of the NiCu alloy surface. (C) 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim English WILEY-V C H VERLAG GMBH DENSITY-FUNCTIONAL THEORY TOTAL-ENERGY CALCULATIONS GAS SHIFT REACTION HYDROGEN-PRODUCTION SULFUR TOLERANCE ANODE MATERIALS SOFC ANODE SEGREGATION ADSORPTION COPPER Effect of Cu alloying on S poisoning of Ni surface via ab initio thermodynamics calculations Article 10.1002/pssa.201431105 1 PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE, v.211, no.8, pp.1882 - 1888 PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE 211 8 1882 1888 scie scopus 000340521000036 2-s2.0-84905962259 Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Materials Science Physics Article DENSITY-FUNCTIONAL THEORY TOTAL-ENERGY CALCULATIONS GAS SHIFT REACTION HYDROGEN-PRODUCTION SULFUR TOLERANCE ANODE MATERIALS SOFC ANODE SEGREGATION ADSORPTION COPPER ab initio calculations alloys NiCu poisoning sulfur thermodynamics