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A theoretical study on the hydrogen transport mechanism in SrTiO 3 perovskite. II. Scandium doping at titanium site
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.24086
Subject(s) - scandium , perovskite (structure) , doping , hydrogen , proton , thermal conduction , titanium , chemistry , chemical physics , density functional theory , energetics , activation energy , materials science , computational chemistry , inorganic chemistry , thermodynamics , crystallography , physics , optoelectronics , organic chemistry , quantum mechanics , composite material
Hybrid Kohn–Sham calculations are performed to clarify the proton‐conduction mechanism in Sc‐doped SrTiO 3 perovskite, from the viewpoint of energetics and bonding. The calculated potential energy curves are discussed and a molecular‐orbital analysis performed. Much hydrogen can exist around doped scandium, where it is energetically stabilized. However, scandium‐doping has no energetic advantage in the activation energy for proton‐conduction. © 2012 Wiley Periodicals, Inc.