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CO Adsorption on a TiO₂ Surface

This application shows the interaction of carbon monoxide with rutile.
An answer is given to the question whether CO binds with the carbon or the oxygen molecule to the surface.

CO Adsorption on a TiO₂ Surface

A comparison of the total energies of the two calculations reveals that CO binds with the C atom to the Ti atom of a TiO₂ (110) surface.

As can be seen from a quick analysis of the geometry the Ti-C bond distance is slightly shorter than the Ti-O bond, which illustrates the stronger bonding of Ti with carbon rather than the oxygen atom of the CO molecule.

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