CO adsorption on the Pt(111) surface: a comparison of a gradient corrected functional and a hybrid functional

Abstract

The adsorption of CO on the Pt(111) surface in a root3 x root3 pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model the system. The Perdew-Wang functional incorrectly gives the fcc site as the most favorable adsorption site, in accord with a set of previous studies. The B3LYP functional gives the top site as the preferred site. This confirms results from cluster studies where it was suggested that the different splitting, dependent on the functional, between highest occupied and lowest unoccupied molecular orbital, could be the reason for this change of the adsorption site. This is supported by an analysis based on the projected density of states and the Mulliken population.

to appear in Surf. Sci

References in corpus (6)

• Chlorine adsorption on the Cu(111) surface
• CO on Pt(111) puzzle; A possible solution
• Relaxation and reconstruction on (111) surfaces of Au, Pt, and Cu
• Theoretical study of the chlorine adsorption on the Ag(111) surface
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Cited by in corpus (6)

• The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
• CO adsorption on metal surfaces: a hybrid functional study with plane wave basis set
• Transport in magnetically ordered Pt nanocontacts
• Vibrational Recognition of Adsorption Sites for Carbon Monoxide on Platinum and Platinum-Ruthenium Surfaces
• Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations
• Calculation of the work function with a local basis set