Relative stability of F-covered TiO2 anatase (101) and (001) surfaces from periodic DFT calculations and ab initio atomistic thermodynamics

Journal of Physical Chemistry C

Volumn 118, Issue 25, 2014, Pages 13667-13673

  Lamiel Garcia, Oriol ^a   Tosoni, Sergio ^a   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ENERGY GAP; FLUORINE; FREE ENERGY; OXIDE MINERALS; PHOTOCATALYTIC ACTIVITY; TIO2 NANOPARTICLES;

AB INITIO THERMODYNAMICS; ATOMISTIC THERMODYNAMICS; COMPUTATIONAL STUDIES; PERIODIC DFT CALCULATION; RELATIVE STABILITIES; SURFACE COVERAGES; SURFACE FREE ENERGY; TIO2 ANATASE;

TITANIUM DIOXIDE;

EID: 84918816274     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp503269n     Document Type: Article

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