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A theoretical study on hydrogen transport mechanism in SrTio 3 perovskite
Author(s) -
Onishi Taku,
Helgaker Trygve
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.23203
Subject(s) - perovskite (structure) , conductivity , hydrogen , thermal conduction , chemistry , proton , chemical physics , electrical conductor , doping , ion , nitrogen , inorganic chemistry , materials science , condensed matter physics , crystallography , physics , quantum mechanics , organic chemistry , composite material
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