Adsorption of Zn2+ on the (110) surface of TiO2 (Rutile): A density functional molecular dynamics study

Journal of Physical Chemistry C

Volumn 115, Issue 19, 2011, Pages 9608-9614

  Bandura, A V ^a   Sofo, J O ^b   Kubicki, J D ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ADSORPTION SITE; AQUEOUS INTERFACES; AQUEOUS SPECIES; BIDENTATE STRUCTURES; BORN-OPPENHEIMER MOLECULAR DYNAMICS; BRIDGING OXYGEN; COORDINATION ENVIRONMENT; COORDINATION SHELLS; MONODENTATES; RUTILE SURFACES; RUTILE TIO; SLAB MODEL; TIO; VACUUM GAP;

ADSORPTION; COMPUTER SIMULATION; MODEL STRUCTURES; MOLECULAR DYNAMICS; MOLECULAR OXYGEN; OXIDE MINERALS; TITANIUM DIOXIDE;

ZINC;

EID: 79956104562     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp200432p     Document Type: Article

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