Ferroelectric surface chemistry: First-principles study of the PbTiO[subscript 3] surface
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Garrity-2013-Ferroelectric surface chemistry.pdf
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5.35 MB
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Author(s)
Garrity, Kevin
Kakekhani, Arvin
Ismail-Beigi, Sohrab
Kolpak, Alexie M.
Date Issued
July 2013
Journal
Physical Review B
Publisher
American Physical Society
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
Version
Final published version
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Massachusetts Institute of Technology. Department of Mechanical Engineering
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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.
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.88.045401
