Defects at the (1 1 0) surface of rutile TiO 2 from ab initio calculations

International Journal of Hydrogen Energy

Volumn 37, Issue 9, 2012, Pages 8110-8117

  Bjørheim, Tor S ^a   Kuwabara, Akihide ^b   Mohn, Chris E ^a   Norby, Truls ^a  

^a UNIVERSITY OF OSLO   (Norway)

^b JAPAN FINE CERAMICS CENTER   (Japan)

Author keywords

Cation vacancies; Defects; DFT; Rutile; Surface; TiO 2

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); BULK DEFECTS; BULK OXIDES; CATION VACANCIES; DFT; DISSOCIATIVE WATER ADSORPTION; OXIDIZING CONDITIONS; OXYGEN SITE; RUTILE; RUTILE TIO; SEGREGATION ENERGIES; SURFACE DEFECT FORMATION; TIO; VACANCY-RELATED DEFECTS;

ADSORPTION; CALCULATIONS; DEFECTS; DENSITY FUNCTIONAL THEORY; OXIDE MINERALS; OXYGEN VACANCIES; PROTONS; SURFACE SEGREGATION; SURFACES; TITANIUM; TITANIUM DIOXIDE;

SURFACE DEFECTS;

EID: 84860299233     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2011.12.165     Document Type: Conference Paper

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