Modeling of high-pressure CO dissociation on Pt(1 0 0) and Pt(1 1 1)

We present DFT calculations of the Boudouard reaction occurring under pressure over a platinum surface. The adsorbed CO molecules dissociate the O atom reacting with a CO molecule from the second layer while the carbon atom is stabilized by adsorption at the hollow site. In case of coadsorption with O2, the carbon atom is better stabilized, forming another CO2 molecule. Then the reaction takes place at lower pressure.