Ab initio study of the interaction of dimethyl methylphosphonate with Rutile (110) and anatase (101) TiO2 surfaces

Journal of Physical Chemistry C

Volumn 114, Issue 7, 2010, Pages 3063-3074

  Bermudez, V M ^a  

^a NAVAL RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ADSORPTION ENERGIES; CLUSTER CALCULATIONS; CLUSTER MODELS; DATIVE BONDS; DIFFERENT SUBSTRATES; DIMETHYL METHYLPHOSPHONATE; DISSOCIATIVE ADSORPTION; EDGE-ATOMS; GAS-PHASE VALUES; METHOXY; MOLECULAR ADSORPTION; PSEUDO-HYDROGEN; SMALL VARIATIONS; SPECTROSCOPIC SIGNATURES; STRETCHING FREQUENCY; SURFACE ENERGIES; SURFACE SITES; TIO; TIO2 SURFACES;

ATOMS; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; DISSOCIATION; DYNAMIC POSITIONING; OXIDE MINERALS; SURFACE CHEMISTRY; SURFACE TENSION; TITANIUM DIOXIDE;

ADSORPTION;

EID: 77649147685     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9098304     Document Type: Article

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