NDLI: Adsorption of CO on the rutile TiO<sub>2</sub>(110) surface: a dispersion-corrected density functional theory study

Content Provider	Royal Society of Chemistry (RSC)
Author	Gomes, José R. B. Ramalho, João P. Prates Illas, Francesc
Copyright Year	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.
Starting Page	2487
Ending Page	2494
Page Count	8
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	3
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp06971a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Infrared spectroscopy Adsorption Rutile Empiricism Density functional theory Carbon monoxide Normal (geometry) Van der Waals force London dispersion force Molecular geometry
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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