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|Title: ||Adsorption of CO on the rutile TiO 2 (110) surface: a dispersion-corrected density functional theory study|
|Authors: ||Prates Ramalho, João P.|
Gomes, José R. B.
|Issue Date: ||2017|
|Citation: ||Prates Ramalho, João P.; Illas, Francesc; Gomes, José R. B. Adsorption of CO on the rutile TiO 2 (110) surface: a dispersion-corrected density functional theory study , Phys. Chem. Chem. Phys. 19, 3, 2487-2494, 2017.|
|Abstract: ||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.
Four different approaches were considered, namely, the PBE exchange–correlation functional and the
PBE-D2, vdW-DF and vdW-DF2 methods incorporating van der Waals dispersion interactions of different
theoretical complexity and empiricism. It is found that upon the increase of the surface coverage, the
adsorption becomes less favorable due to lateral destabilizing interactions between adsorbed molecules.
The preferred geometry for CO changes from an upright configuration at 0.125 ML to tilted configurations
at 1.5 ML and the tilting of the C–O axis from the surface normal increases with the increase of the
surface coverage. At 1 ML, all computational approaches predict alternate tilted configurations which
contradict the interpretation of recent experimental infrared reflection–absorption spectroscopic findings
suggesting upright CO geometries. Encouragingly, a very good agreement between calculated and experimental
shifts of the C–O stretching frequency of adsorbed CO at different coverages with respect to
gaseous CO species was reached.|
|Other Identifiers: ||1463-9076|
|Appears in Collections:||CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica|
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