Surface structures and thermodynamics of low-index of rutile, brookite and anatase - A comparative DFT study

Applied Surface Science

Volumn 288, Issue , 2014, Pages 275-287

  Esch, Tobit R ^a   Gadaczek, Immanuel ^a   Bredow, Thomas ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

Anatase; Brookite; Hybrid DFT; Rutile; Surfaces

Indexed keywords

DENSITY FUNCTIONAL THEORY; OXIDE MINERALS; SURFACES; THERMODYNAMICS;

BROOKITE; CONVERGENCE BEHAVIORS; ELECTRON BASIS SETS; FREQUENCY CALCULATIONS; HYBRID DFT; LOW-INDEX SURFACES; PHOTOCATALYTIC PROPERTY; RUTILE;

TITANIUM DIOXIDE;

EID: 84888433094     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2013.10.021     Document Type: Article

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