Photocatalytic and photovoltaic properties of TiO2 nanoparticles investigated by ab initio simulations

Journal of Physical Chemistry C

Volumn 118, Issue 51, 2014, Pages 29928-29942

  Mattioli, Giuseppe ^a   Amore Bonapasta, Aldo ^a   Bovi, Daniele ^b   Giannozzi, Paolo ^c,d  

^a CNR   (Italy)

^b SAPIENZA UNIVERSITY OF ROME   (Italy)

^c UNIVERSITY OF UDINE   (Italy)

^d DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE CARRIERS; COMPUTER SIMULATION; COST EFFECTIVENESS; METHANOL; NANOPARTICLES; PERTURBATION TECHNIQUES; PHOTOCATALYSIS; PHOTOOXIDATION; SURFACE PROPERTIES; TITANIUM DIOXIDE;

CHARGE-SEPARATED STATE; NANOSTRUCTURED METALS; ORGANIC PHOTOVOLTAIC DEVICES; PHOTOCATALYTIC PROPERTY; PHOTOCHEMICAL PROPERTIES; PHOTOGENERATED CHARGE CARRIERS; PROTON COUPLED ELECTRON TRANSFERS; TIME-DEPENDENT DENSITY;

DENSITY FUNCTIONAL THEORY;

EID: 84949115402     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp509830w     Document Type: Article

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