Modeling water adsorption on rutile (110) using van der waals density functional and DFT+U methods

Journal of Physical Chemistry C

Volumn 117, Issue 45, 2013, Pages 23638-23644

  Kumar, Nitin ^a,e   Kent, Paul R C ^c   Wesolowski, David J ^d   Kubicki, James D ^b  

^a The Pennsylvania State University   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c Center for Nanophase Materials Sciences   (United States)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

^e The Department of Civil and Environmental Engineering   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONALS; DISPERSION CORRECTION; DISSOCIATED WATERS; MOLECULAR ADSORPTION; ON-SITE COULOMB POTENTIAL; ROOM TEMPERATURE; STRUCTURE OF WATERS; TOTAL ENERGY DIFFERENCES;

ADSORPTION; BOND LENGTH; ELECTRIC FIELDS; OXIDE MINERALS; VAN DER WAALS FORCES;

DISPERSIONS;

EID: 84887892129     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp404052k     Document Type: Article

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