Molecular modeling of the adsorption and initial photocatalytic oxidation step for para-nitrophenol on nano-sized TiO 2 surface

Surface Science

Volumn 606, Issue 5-6, 2012, Pages 624-633

  Wahab, Hilal S ^a  

^a AL NAHRAIN UNIVERSITY   (Iraq)

Author keywords

Adsorption; Model calculations; para nitrophenol; Photooxidation; Titanium oxide

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION STRUCTURES; BRIDGING GEOMETRY; EXPERIMENTAL DATA; FRONTIER-ELECTRON THEORY; HYDROXYL RADICALS; LEWIS ACID SITE; LITERATURE DATA; MODEL CALCULATIONS; MOLECULAR ADSORPTION; MONODENTATES; NANO-SIZED; NON-CONSTRAINED; OH GROUP; PARA-NITROPHENOL; PHENOLIC OXYGEN; PHOTOCATALYTIC OXIDATIONS; THEORETICAL CALCULATIONS; TIO; TITANIUM SURFACES; VERTICAL ALIGNMENT;

ALIGNMENT; ATOMIC SPECTROSCOPY; CONSTRAINED OPTIMIZATION; NITROGEN OXIDES; PHENOLS; PHOTOOXIDATION; REACTION INTERMEDIATES; TITANIUM; TITANIUM DIOXIDE; TITANIUM OXIDES;

ADSORPTION;

EID: 84856415022     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.11.034     Document Type: Article

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