Effect of Cu alloying on S poisoning of Ni surface via ab initio thermodynamics calculations
- Effect of Cu alloying on S poisoning of Ni surface via ab initio thermodynamics calculations
- 김지수; 김병국; 김영철
- 고온동시전기분해; 제일원리계산; 고체산화물셀; ab initio calculations; alloys; NiCu; poisoning; sulfur; thermodynamics
- Issue Date
- Physica Status Solidi. A, Applications and Materials Science
- VOL 211, NO 8, 1882-1888
- 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.
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