Interaction Effect of Protons on Their Migration in Bulk Undoped Barium Zirconate Using Density Functional Theory

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概要

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• The interaction effect of two protons on their migration in bulk barium zirconate was investigated to understand the difference between experimental and calculated energy barriers for proton migration using density functional theory. There were four different proton structure configurations in terms of proton interaction distance; symmetrically distorted, undistorted, symmetrically/asymmetrically distorted, and asymmetrically distorted. The asymmetrically distorted structure was obtained with the shortest distance between the two protons and was energetically the most stable. A high energy barrier of 0.41 eV was required for proton migration when a proton migrated near another proton owing to their repulsive interaction with each other and attractive interaction with neighboring oxygen ions. Therefore, the interaction between protons can contribute to reducing the difference between experimental and calculated energy barriers for proton migration in bulk barium zirconate.

• 2012-09-25

著者

• Kim Dae-Hee

  School of Energy, Materials and Chemical Engineering, Korea University of Technology and Education, Cheonan, Chungnam 330-708, Korea

• Kim Byung-Kook

  High Temperature Energy Materials Research Center, Korea Institute of Science and Technology (KIST), Seoul 136-791, Korea

• Kim Yeong-Cheol

  School of Energy, Materials and Chemical Engineering, Korea University of Technology and Education, Cheonan, Chungnam 330-708, Korea

関連論文

• Interaction Effect of Protons on Their Migration in Bulk Undoped Barium Zirconate Using Density Functional Theory
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• Effects of Potassium Ion Substitution on Lattice Parameters and Proton Migration in Barium Phosphate

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