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Keywords:

  • SrTiO3 perovskite;
  • proton conduction;
  • nitrogen-doping;
  • Hybrid-DFT

Abstract

Hybrid-DFT calculations were performed to clarify the hydrogen transport mechanism in SrTiO3 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 Ti4O4 square. We considered the nitrogen doping at the oxygen site to enhance the proton conductivity. Doped nitrogen exists as the part of NH2− ion, enhancing proton conductivity. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012