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dc.contributor.authorGarrity, Kevin
dc.contributor.authorKakekhani, Arvin
dc.contributor.authorIsmail-Beigi, Sohrab
dc.contributor.authorKolpak, Alexie M.
dc.date.accessioned2014-08-18T14:03:41Z
dc.date.available2014-08-18T14:03:41Z
dc.date.issued2013-07
dc.date.submitted2013-04
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/1721.1/88743
dc.description.abstractFerroelectric surfaces provide a promising method for modifying surface reactions via an external electric field, which can potentially provide an avenue for tunable molecular binding and surface catalysis. Using first-principles density functional theory, we investigate how the properties of the PbTiO[subscript 3] surface vary with polarization and how these changes affect CO[subscript 2] and H[subscript 2]O adsorption. We find that the polarized stoichiometric surfaces cancel the depolarizing field with an electronic reconstruction, which has a large effect on molecular binding energies. However, thermodynamically, the system will instead cancel the depolarizing field by adjusting the surface stoichiometry. Variation of the polarization and the environmental conditions can thus be used to systematically tune the surface chemistry over a wide range. In addition, we consider the addition of several different catalytic monolayers to the PbTiO[subscript 3] surface, and we find that additional surface layers can be used to modify the binding of molecules to the surface while still responding to the polarization of the substrate.en_US
dc.description.sponsorshipNational Science Foundation (U.S.). Materials Research Science and Engineering Centers (Program) (DMR 0520495)en_US
dc.description.sponsorshipNational Science Foundation (U.S.). Materials Research Science and Engineering Centers (Program) (DMR 1119826)en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (Grant CNS 0821132)en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (Teragrid Project Grant TG-MCA08X007)en_US
dc.language.isoen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.88.045401en_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.sourceAmerican Physical Societyen_US
dc.titleFerroelectric surface chemistry: First-principles study of the PbTiO[subscript 3] surfaceen_US
dc.typeArticleen_US
dc.identifier.citationGarrity, Kevin, Arvin Kakekhani, Alexie Kolpak, and Sohrab Ismail-Beigi. “Ferroelectric Surface Chemistry: First-Principles Study of the PbTiO[subscript 3] Surface.” Phys. Rev. B 88, no. 4 (July 2013). © 2013 American Physical Societyen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Mechanical Engineeringen_US
dc.contributor.mitauthorKolpak, Alexie M.en_US
dc.relation.journalPhysical Review Ben_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.orderedauthorsGarrity, Kevin; Kakekhani, Arvin; Kolpak, Alexie; Ismail-Beigi, Sohraben_US
dc.identifier.orcidhttps://orcid.org/0000-0002-4347-0139
mit.licensePUBLISHER_POLICYen_US


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