Local structural arrangements around oxygen and hydrogen-related defects in proton conducting LaP 3O 9 investigated by first principles calculations

International Journal of Hydrogen Energy

Volumn 37, Issue 9, 2012, Pages 7995-8003

  Amezawa, Koji ^a   Takahashi, Hayato ^a   Kuwabara, Akihide ^b   Unemoto, Atsushi ^a   Kawada, Tatsuya ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b JAPAN FINE CERAMICS CENTER   (Japan)

Author keywords

Defect; First principles calculations; LaP 3O 9; Proton conductor

Indexed keywords

FIRST-PRINCIPLES CALCULATION; INTERSTITIAL PROTONS; INTERSTITIAL SITES; LAP 3O 9; O-H BOND; OXYGEN DEFICIENT; PHOSPHATE IONS; PROTON CONDUCTING; PROTON CONDUCTORS; STRUCTURAL ARRANGEMENT;

DEFECTS; HYDROGEN; PROTONS;

OXYGEN;

EID: 84860277819     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2011.11.069     Document Type: Conference Paper

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