Adsorption of small mono- and poly-alcohols on rutile TiO2: a density functional theory study

2014 ◽  
Vol 16 (28) ◽  
pp. 14750 ◽  
Author(s):  
Giuliano Carchini ◽  
Núria López
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Rutile Tio2

A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)

2013 ◽  
Vol 139 (23) ◽  
pp. 234704 ◽  
Author(s):  
Jess Stausholm-Møller ◽  
Henrik Høgh Kristoffersen ◽  
Umberto Martinez ◽  
Bjørk Hammer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Atomic Steps ◽  
Rutile Tio2

Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study

2017 ◽  
Vol 19 (3) ◽  
pp. 2487-2494 ◽  
Author(s):  
João P. Prates Ramalho ◽  
Francesc Illas ◽  
José R. B. Gomes
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Adsorption Of Co

The geometry, energy and stretching frequency of carbon monoxide on the rutile TiO2(110) surface for coverages between 0.125 and 1.5 ML are investigated by means of density functional theory calculations.

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