Exotic high activity surface patterns in PtAu nanoclusters

Handle URI:
http://hdl.handle.net/10754/562762
Title:
Exotic high activity surface patterns in PtAu nanoclusters
Authors:
Mokkath, Junais Habeeb; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The structure and chemical ordering of PtAu nanoclusters of 79, 135, and 201 atoms are studied via a combination of a basin hopping atom-exchange technique (to locate the lowest energy homotops at fixed composition), a symmetry orbit technique (to find the high symmetry isomers), and density functional theory local reoptimization (for determining the most stable homotop). The interatomic interactions between Pt and Au are derived from the empirical Gupta potential. The lowest energy structures show a marked tendency toward PtcoreAushell chemical ordering by enrichment of the more cohesive Pt in the core region and of Au in the shell region. We observe a preferential segregation of Pt atoms to (111) facets and Au atoms to (100) facets of the truncated octahedron cluster motif. Exotic surface patterns are obtained particularly for Pt-rich compositions, where Pt atoms are being surrounded by Au atoms. These surface arrangements boost the catalytic activity by creating a large number of active sites. © 2013 American Chemical Society.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
American Chemical Society
Journal:
Journal of Physical Chemistry C
Issue Date:
9-May-2013
DOI:
10.1021/jp401466h
Type:
Article
ISSN:
19327447
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorMokkath, Junais Habeeben
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T11:04:48Zen
dc.date.available2015-08-03T11:04:48Zen
dc.date.issued2013-05-09en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/jp401466hen
dc.identifier.urihttp://hdl.handle.net/10754/562762en
dc.description.abstractThe structure and chemical ordering of PtAu nanoclusters of 79, 135, and 201 atoms are studied via a combination of a basin hopping atom-exchange technique (to locate the lowest energy homotops at fixed composition), a symmetry orbit technique (to find the high symmetry isomers), and density functional theory local reoptimization (for determining the most stable homotop). The interatomic interactions between Pt and Au are derived from the empirical Gupta potential. The lowest energy structures show a marked tendency toward PtcoreAushell chemical ordering by enrichment of the more cohesive Pt in the core region and of Au in the shell region. We observe a preferential segregation of Pt atoms to (111) facets and Au atoms to (100) facets of the truncated octahedron cluster motif. Exotic surface patterns are obtained particularly for Pt-rich compositions, where Pt atoms are being surrounded by Au atoms. These surface arrangements boost the catalytic activity by creating a large number of active sites. © 2013 American Chemical Society.en
dc.publisherAmerican Chemical Societyen
dc.titleExotic high activity surface patterns in PtAu nanoclustersen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Physical Chemistry Cen
kaust.authorMokkath, Junais Habeeben
kaust.authorSchwingenschlögl, Udoen
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