Tuning the chemical activity through PtAu nanoalloying: a first principles study

Handle URI:
http://hdl.handle.net/10754/315768
Title:
Tuning the chemical activity through PtAu nanoalloying: a first principles study
Authors:
Mokkath, Junais Habeeb; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
The electronic structure and adsorption properties of 1.5 nm sized Pt, Au, and PtAu nanoclusters are studied by density functional theory. We explain the recent experimental finding that 20% Au content in PtAu nanoparticles is optimal to induce a dramatically different catalytic behavior. Our results show that the d-band center together with the density of states at the Fermi energy can be used as an indicator of the chemical activity of PtAu nanoclusters. The most favorable adsorption sites on the cluster surfaces as a function of the Pt/Au ratio are identified using atomic H as a probe.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Mokkath JH, Schwingenschlögl U (2013) Tuning the chemical activity through PtAu nanoalloying: a first principles study. J Mater Chem A 1: 9885. doi:10.1039/c3ta11871a.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Journal of Materials Chemistry A
Issue Date:
21-Jun-2013
DOI:
10.1039/c3ta11871a
Type:
Article
ISSN:
2050-7488; 2050-7496
Additional Links:
http://xlink.rsc.org/?DOI=c3ta11871a
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorMokkath, Junais Habeeben
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T12:55:40Z-
dc.date.available2014-04-13T12:55:40Z-
dc.date.issued2013-06-21en
dc.identifier.citationMokkath JH, Schwingenschlögl U (2013) Tuning the chemical activity through PtAu nanoalloying: a first principles study. J Mater Chem A 1: 9885. doi:10.1039/c3ta11871a.en
dc.identifier.issn2050-7488en
dc.identifier.issn2050-7496en
dc.identifier.doi10.1039/c3ta11871aen
dc.identifier.urihttp://hdl.handle.net/10754/315768en
dc.description.abstractThe electronic structure and adsorption properties of 1.5 nm sized Pt, Au, and PtAu nanoclusters are studied by density functional theory. We explain the recent experimental finding that 20% Au content in PtAu nanoparticles is optimal to induce a dramatically different catalytic behavior. Our results show that the d-band center together with the density of states at the Fermi energy can be used as an indicator of the chemical activity of PtAu nanoclusters. The most favorable adsorption sites on the cluster surfaces as a function of the Pt/Au ratio are identified using atomic H as a probe.en
dc.language.isoenen
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://xlink.rsc.org/?DOI=c3ta11871aen
dc.rightsArchived with thanks to Journal of Materials Chemistry Aen
dc.titleTuning the chemical activity through PtAu nanoalloying: a first principles studyen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Materials Chemistry Aen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionCollege of Physics and Technology, Guangxi University, Nanning 530004, Chinaen
dc.contributor.institutionDepartment of Physics and Electronic Sciences, Hunan University of Arts and Science, Changde 415000, Chinaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorMokkath, Junais Habeeben
kaust.authorSchwingenschlögl, Udoen
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