DFT-GGA and DFT+ U simulations of thin water layers on reduced TiO 2 anatase

Journal of Physical Chemistry C

Volumn 116, Issue 16, 2012, Pages 9114-9121

  Tilocca, Antonio ^a   Selloni, Annabella ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; ADSORBED WATER; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; DEFECT-FREE SURFACES; DFT-GGA; DIFFERENT STRUCTURE; DISSOCIATION BARRIER; INTERSTITIAL DEFECTS; STABILITY OF SURFACES; STRUCTURAL FEATURE; SURFACE REACTIVITY; THIN WATER LAYERS; TIO; WATER LAYERS; WATER MOLECULE;

CRYSTAL DEFECTS; MOLECULAR DYNAMICS; MONOLAYERS; TITANIUM; TITANIUM DIOXIDE;

SURFACE DEFECTS;

EID: 84860383284     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp301624v     Document Type: Article

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