Abstract
ABSTRACT Adsorption of CO on Pt (111) surface is a well known problem due to the fact that theoretical calculations based on standard Density functional theory (DFT) fail to predict the adsorption site and energy in agreement with the experimental results. Here, we investigate the role of van der Waals interaction on the CO/Pt (111) system, using different functionals of the vdW-DF family. Our calculations show that the optimized vdW functionals such as optPBE-vdW, optB88-vdW and optB86b-vdW give a wrong order of site preference and tend to overestimate adsorption energies. We find that vdW-DF and vdW-DF2 functionals predict stable adsorption at atop site. Both these functionals give adsorption energy values and order of site preference that agree well with the experimental results. Our results demonstrate that the nature of vdW functional plays an important role in obtaining a correct description of adsorption in the CO/Pt (111) system.
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