Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces

Manuel J Kolb; Federico Calle-Vallejo; Ludo B F Juurlink; Marc T M Koper

doi:10.1063/1.4869749

Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces

J Chem Phys. 2014 Apr 7;140(13):134708. doi: 10.1063/1.4869749.

Authors

Manuel J Kolb¹, Federico Calle-Vallejo¹, Ludo B F Juurlink¹, Marc T M Koper¹

Affiliation

¹ Leiden Institute of Chemistry, Leiden University, PO Box 9502, 2300 RA Leiden, The Netherlands.

PMID: 24712809
DOI: 10.1063/1.4869749

Abstract

We report on density functional theory (DFT)-GGA (generalized gradient approximation) computed adsorption energetics of water and the water-related fragments OH, O, and H on stepped Pt surfaces in the low coverage limit. The Pt(100) step edge as encountered on Pt(533) shows increased binding for all species studied, while the Pt(110) step edge, as found on Pt(553) shows only significantly enhanced binding for O and OH. Comparing these results to ultra high vacuum experiments reveals that DFT can explain the main experimental trends semiquantitatively.