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dc.contributor.authorBonnet, Nicephore
dc.contributor.authorMarzari, Nicola
dc.date.accessioned2013-04-04T17:23:32Z
dc.date.available2013-04-04T17:23:32Z
dc.date.issued2013-02
dc.date.submitted2012-10
dc.identifier.issn0031-9007
dc.identifier.issn1079-7114
dc.identifier.urihttp://hdl.handle.net/1721.1/78289
dc.description.abstractA first-principles model of the electrochemical double layer is applied to study surface energies and surface coverage under realistic electrochemical conditions and to determine the equilibrium shape of metal nanoparticles as a function of applied potential. The potential bias is directly controlled by adding electronic charge to the system, while total energy calculations and thermodynamic relations are used to predict electrodeposition curves and changes in surface energies and coverage. This approach is applied to Pt surfaces subject to hydrogen underpotential deposition. The shape of Pt nanoparticles under a cathodic scan is shown to undergo an octahedric-to-cubic transition, which is more pronounced in alkaline media due to the interaction energy of the pH-dependent surface charge with the surface dipole.en_US
dc.description.sponsorshipNational Science Foundation (U.S.). Materials Research Science and Engineering Centers (Program) (Grant DMR-0819762)en_US
dc.language.isoen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevLett.110.086104en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceAPSen_US
dc.titleFirst-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditionsen_US
dc.typeArticleen_US
dc.identifier.citationBonnet, Nicephore, and Nicola Marzari. “First-Principles Prediction of the Equilibrium Shape of Nanoparticles Under Realistic Electrochemical Conditions.” Physical Review Letters 110.8 (2013). © 2013 American Physical Societyen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.mitauthorBonnet, Nicephore
dc.relation.journalPhysical Review Lettersen_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsBonnet, Nicéphore; Marzari, Nicolaen
mit.licensePUBLISHER_POLICYen_US


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