Effect of Atomic Vacancies on the Structure and the Electrocatalytic Activity of Pt‐rich/C Nanoparticles: A Combined Experimental and Density Functional Theory Study
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DOI: 10.1002/cctc.201601672
Abstract: We present a joint experimental and density functional theory (DFT) study on the effect of atomic vacancies on the restructuring of platinum—transition metal alloy nanocatalysts and the associated changes in electrocatalytic activity. Atomic vacancies were… read more here.
Keywords: density functional; functional theory; effect; effect atomic ... See more keywords
Effect of atomic order/disorder on vacancy clustering in concentrated NiFe alloys
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DOI: 10.1016/j.commatsci.2018.02.011
Abstract: Abstract Using molecular dynamics simulations, we elucidate the effect of atomic structure on vacancy clustering in ordered (L10) and random NiFe. Based on our simulations, we predict the vacancy evolution to be in complete contrast… read more here.
Keywords: vacancy; vacancy clustering; defect energetics; atomic order ... See more keywords