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

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. © 2014 AIP Publishing LLC.