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A theoretical study on hydrogen transport mechanism in SrTio3 perovskite

✍ Scribed by Taku Onishi; Trygve Helgaker

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
463 KB
Volume
112
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Hybrid‐DFT calculations were performed to clarify the hydrogen transport mechanism in SrTiO~3~ perovskite. From a molecular‐orbital analysis, we discussed the changes of the chemical bonding between conductive hydrogen and others, and the proton conduction paths. It is concluded that the conductive hydrogen is almost neutral, with a diagonal conduction path favored inside of Ti~4~O~4~ square. We considered the nitrogen doping at the oxygen site to enhance the proton conductivity. Doped nitrogen exists as the part of NH^2−^ ion, enhancing proton conductivity. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012

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