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http://dx.doi.org/10.4191/KCERS.2011.48.2.195

Effect of Copper Oxide on Migration and Interaction of Protons in Barium Zirconate  

Jeong, Yong-Chan (Department of Materials Engineering, Korea University of Technology and Education)
Kim, Dae-Hee (Department of Materials Engineering, Korea University of Technology and Education)
Kim, Byung-Kook (High Temperature Energy Materials Center, Korea Institute of Science and Technology)
Kim, Yeong-Cheol (Department of Materials Engineering, Korea University of Technology and Education)
Publication Information
Journal of the Korean Ceramic Society / v.48, no.2, 2011 , pp. 195-199 More about this Journal
Abstract
The effect of copper oxide on migration and interaction of protons in barium zirconate was investigated using density functional theory. One copper atom was substituted for a zirconium atom site, and a proton was added to a $3{\times}3{\times}3$ barium zirconate superstructure. An energy barrier of 0.89 eV for proton migration was the highest among several energy barriers. To investigate the interaction between multiple protons and a copper atom, two protons were added to the superstructure. Various proton positions were determined by the interaction between the two protons and the copper atom.
Keywords
Proton conductor; Barium zirconate; Sintering aid; Copper oxide; Density functional theory;
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Times Cited By KSCI : 1  (Citation Analysis)
Times Cited By SCOPUS : 1
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