Effect of Cu alloying on S poisoning of Ni surfaces and nanoparticle morphologies using ab-initio thermodynamics calculations

Title
Effect of Cu alloying on S poisoning of Ni surfaces and nanoparticle morphologies using ab-initio thermodynamics calculations
Authors
김지수김병국김영철
Keywords
S poisoning; NiCu; Surface energy; Nanoparticle morphology; Ab-initio thermodynamics
Issue Date
2015-10
Publisher
Journal of nanoscience and nanotechnology
Citation
VOL 15, NO 10, 8205-8210
Abstract
We investigated the effect of Cu alloying on S poisoning of Ni surfaces and nanoparticle morphologies using ab-initio thermodynamics calculations. Based on the Cu segregation energy and the S adsorption energy, the surface energy and nanoparticle morphology of pure Ni, pure Cu, and NiCu alloys were evaluated as functions of the chemical potential of S and the surface orientations of (100), (110), and (111). The constructed nanoparticle morphology was varied as a function of chemical potential of S. We find that the Cu added to Ni for NiCu alloys is strongly segregated into the top surface, and increases the S tolerance of the NiCu nanoparticles
URI
http://pubs.kist.re.kr/handle/201004/50687
ISSN
15334880
Appears in Collections:
KIST Publication > Article
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