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Energetics of Protonic Species in Yttrium-doped Barium Zirconate: A Density Functional Theory Study

Published online by Cambridge University Press:  07 February 2013

Massimo Malagoli ,
M.L. Liu ,
Hyeon Cheol Park  and
Angelo Bongiorno
Massimo Malagoli
Affiliation:
School of Chemistry & Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332-0400, U.S.A.
M.L. Liu
Affiliation:
School of Material Science & Engineering, Georgia Institute of Technology, Atlanta, GA 30332-0245, U.S.A.
Hyeon Cheol Park
Affiliation:
Advanced Materials Research Center Samsung Advanced Institute of Technology (SAIT), San 14-1, Nongseo-dong, Yongin-si 446-712, Republic of Korea
Angelo Bongiorno
Affiliation:
School of Chemistry & Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332-0400, U.S.A.
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Abstract

Density functional theory calculations are used to study the equilibrium energetics of protons on the surface and in the bulk of Y-doped BaZrO3. It is shown that protonic species in direct contact with Y dopants have energies lower than in perfect BaZrO3 by up to 0.4 eV. This energetic stabilization is achieved when the protonic species is in direct contact with two Y dopants. On the (001) surface of BaZrO3, protonic species are found to be energetically more stable than in the bulk by 1.1 eV and 1.6 eV on the BaO and ZrO2 surface terminations, respectively. At these terminations, the energy of protons recover the bulk value after penetrating three surface layers, and the energy cost associated with bulk incorporation is larger than 1 eV.

Keywords

simulationdefectssurface chemistry
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1495: Symposium I – Functional Materials for Solid Oxide Fuel Cells , 2013 , mrsf12-1495-i14-04
Copyright
Copyright © Materials Research Society 2013

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