Effect of Cu Alloying on S Poisoning of Ni Surfaces and Nanoparticle Morphologies Using Ab-Initio Thermodynamics Calculations
- Authors
- Kim, Ji-Su; Kim, Byung-Kook; Kim, Yeong-Cheol
- Issue Date
- 2015-10
- Publisher
- AMER SCIENTIFIC PUBLISHERS
- Citation
- JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.15, no.10, pp.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.
- Keywords
- TOTAL-ENERGY CALCULATIONS; SOFC ANODE; HYDROGEN-PRODUCTION; CATALYTIC-ACTIVITY; SEGREGATION; METALS; GAS; TOTAL-ENERGY CALCULATIONS; SOFC ANODE; HYDROGEN-PRODUCTION; CATALYTIC-ACTIVITY; SEGREGATION; METALS; GAS; S Poisoning; NiCu; Surface Energy; Nanoparticle Morphology; Ab-Initio Thermodynamics
- ISSN
- 1533-4880
- URI
- https://pubs.kist.re.kr/handle/201004/124963
- DOI
- 10.1166/jnn.2015.11287
- Appears in Collections:
- KIST Article > 2015
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