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Adsorption and dissociation of hydrocarbons on metallic surfaces representcrucial steps to carburization of metal. Here, we use density functional theorytotal energy calculations with the climbing-image nudged elastic band method toestimate the adsorption energies and dissociation barriers for different COcoverages with surface supercells of different sizes. For the absorption of CO,the contribution from van der Waals interaction in the computation ofadsorption parameters is found important in small systems with highCO-coverages. The dissociation process involves carbon insertion into the Fesurface causing a lattice deformation that requires a larger surface system forunrestricted relaxation. We show that, in larger surface systems associatedwith dilute CO-coverages, the dissociation barrier is significantly decreased.The elastic deformation of the surface is generic and can potentiallyapplicable for all similar metal-hydrocarbon reactions and therefore a dilutecoverage is necessary for the simulation of these reactions as isolatedprocesses.

Insights on finite size effects in Ab-initio study of CO adsorption and dissociation on Fe 110 surface