Effect of Cu Alloying on S Poisoning of Ni Surfaces and Nanoparticle Morphologies Using Ab-Initio Thermodynamics Calculations

Authors
Kim, Ji-SuKim, Byung-KookKim, 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
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML

qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE