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Effect of Cu alloying on S poisoning of Ni surface via ab initio thermodynamics calculations
Author(s) -
Kim JiSu,
Kim ByungKook,
Kim YeongCheol
Publication year - 2014
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201431105
Subject(s) - adsorption , ab initio , thermodynamics , alloy , materials science , surface (topology) , ab initio quantum chemistry methods , fermi level , copper , surface energy , chemistry , metallurgy , physics , molecule , quantum mechanics , geometry , mathematics , organic chemistry , electron
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.