dc.contributor.author | Garrity, Kevin | |
dc.contributor.author | Kakekhani, Arvin | |
dc.contributor.author | Ismail-Beigi, Sohrab | |
dc.contributor.author | Kolpak, Alexie M. | |
dc.date.accessioned | 2014-08-18T14:03:41Z | |
dc.date.available | 2014-08-18T14:03:41Z | |
dc.date.issued | 2013-07 | |
dc.date.submitted | 2013-04 | |
dc.identifier.issn | 1098-0121 | |
dc.identifier.issn | 1550-235X | |
dc.identifier.uri | http://hdl.handle.net/1721.1/88743 | |
dc.description.abstract | Ferroelectric 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.sponsorship | National Science Foundation (U.S.). Materials Research Science and Engineering Centers (Program) (DMR 0520495) | en_US |
dc.description.sponsorship | National Science Foundation (U.S.). Materials Research Science and Engineering Centers (Program) (DMR 1119826) | en_US |
dc.description.sponsorship | National Science Foundation (U.S.) (Grant CNS 0821132) | en_US |
dc.description.sponsorship | National Science Foundation (U.S.) (Teragrid Project Grant TG-MCA08X007) | en_US |
dc.language.iso | en_US | |
dc.publisher | American Physical Society | en_US |
dc.relation.isversionof | http://dx.doi.org/10.1103/PhysRevB.88.045401 | en_US |
dc.rights | Article 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.source | American Physical Society | en_US |
dc.title | Ferroelectric surface chemistry: First-principles study of the PbTiO[subscript 3] surface | en_US |
dc.type | Article | en_US |
dc.identifier.citation | Garrity, 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 Society | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Materials Science and Engineering | en_US |
dc.contributor.department | Massachusetts Institute of Technology. Department of Mechanical Engineering | en_US |
dc.contributor.mitauthor | Kolpak, Alexie M. | en_US |
dc.relation.journal | Physical Review B | en_US |
dc.eprint.version | Final published version | en_US |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | en_US |
eprint.status | http://purl.org/eprint/status/PeerReviewed | en_US |
dspace.orderedauthors | Garrity, Kevin; Kakekhani, Arvin; Kolpak, Alexie; Ismail-Beigi, Sohrab | en_US |
dc.identifier.orcid | https://orcid.org/0000-0002-4347-0139 | |
mit.license | PUBLISHER_POLICY | en_US |
mit.metadata.status | Complete | |