Kim, Ji-Su Kim, Byung-Kook Kim, Yeong-Cheol 2024-01-20T06:02:48Z 2024-01-20T06:02:48Z 2021-09-05 2015-10 1533-4880 https://pubs.kist.re.kr/handle/201004/124963 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. English AMER SCIENTIFIC PUBLISHERS TOTAL-ENERGY CALCULATIONS SOFC ANODE HYDROGEN-PRODUCTION CATALYTIC-ACTIVITY SEGREGATION METALS GAS Effect of Cu Alloying on S Poisoning of Ni Surfaces and Nanoparticle Morphologies Using Ab-Initio Thermodynamics Calculations Article 10.1166/jnn.2015.11287 1 JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, v.15, no.10, pp.8205 - 8210 JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY 15 10 8205 8210 scie scopus 000365554600145 2-s2.0-84947266718 Chemistry, Multidisciplinary Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Chemistry Science & Technology - Other Topics Materials Science Physics Article TOTAL-ENERGY CALCULATIONS SOFC ANODE HYDROGEN-PRODUCTION CATALYTIC-ACTIVITY SEGREGATION METALS GAS S Poisoning NiCu Surface Energy Nanoparticle Morphology Ab-Initio Thermodynamics