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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 3(19), p. 2487-2494, 2017

DOI: 10.1039/c6cp06971a

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

Journal article published in 2017 by João P. Prates Ramalho ORCID, Francesc Illas ORCID, José R. B. Gomes ORCID
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This paper is available in a repository.

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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.