Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2

Journal of Alloys and Compounds

Volumn 546, Issue , 2013, Pages 246-252

  Cheng, Zhijun ^a   Liu, Tingyu ^a   Yang, Chenxing ^a   Gan, Haixiu ^a   Chen, Jianyu ^b   Zhang, Feiwu ^c  

^a UNIVERSITY OF SHANGHAI FOR SCIENCE AND TECHNOLOGY   (China)

^b SHANGHAI INSTITUTE OF OPTICS AND FINE MECHANICS   (China)

^c CURTIN UNIVERSITY   (Australia)

Author keywords

Ab initio atomic thermodynamics; Anatase; Annealing treatment; Oxygen defects

Indexed keywords

AB INITIO; ANATASE TIO; ANNEALING CONDITION; ANNEALING TREATMENTS; INITIAL ORIENTATION; INTERSTITIAL OXYGEN; MOLECULAR IONS; MOLECULAR SPECIES; OXYGEN ADSORPTION; OXYGEN DEFECT; PRELIMINARY ANALYSIS; REDUCTION REACTION;

ANNEALING; DEGREES OF FREEDOM (MECHANICS); GAS ADSORPTION; OXYGEN; OXYGEN VACANCIES; THERMODYNAMICS; TITANIUM DIOXIDE;

ATOMS;

EID: 84866710512     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2012.08.036     Document Type: Article

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