Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au Wang, Lin-Lin Tan, Teck Johnson, Duane Johnson, Duane
dc.contributor.department Ames National Laboratory 2018-02-17T00:06:58.000 2020-06-29T23:26:26Z 2020-06-29T23:26:26Z Sun Jan 01 00:00:00 UTC 2012 2012-07-15
dc.description.abstract <p>By coupling a cluster expansion with density functional theory (DFT) calculations, we determine the configurational thermodynamics (site preferences and occupations) for alloyed nanoparticles (NPs) as functions of composition (c) and temperature (T), exemplified using a 55-atom Ag-Au truncated cuboctahedron NP. The c−T phase diagram for site occupations gives detailed design information for alloyed NP, especially the thermodynamically stable active sites for catalysis and how they change with stoichiometry and processing temperature. Generally, Ag prefers core and Au prefers shell, agreeing with our universal core-shell preference assessed from DFT impurity segregation energies but with interesting multishell configurations having specific active sites.</p>
dc.description.comments <p>This article is from Phys. Rev. B <strong>86</strong>, 03438 (2012), doi:<a href="" target="_blank">10.1103/PhysRevB.86.035438</a>. Posted with permisison.</p>
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dc.identifier archive/
dc.identifier.articleid 1281
dc.identifier.contextkey 7550963
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath ameslab_pubs/275
dc.language.iso en
dc.source.bitstream archive/|||Fri Jan 14 23:07:28 UTC 2022
dc.source.uri 10.1103/PhysRevB.86.035438
dc.subject.disciplines Condensed Matter Physics
dc.subject.disciplines Engineering Physics
dc.subject.disciplines Materials Science and Engineering
dc.subject.keywords Materials Science and Engineering
dc.title Nanoalloy composition-temperature phase diagram for catalyst design: Case study of Ag-Au
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication ed24845f-863f-4613-9f76-130602a21b4a
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
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