Investigation of H(2H) - Pt(111) Interaction System: using Density Functional Methods

Abstract

In this study, interaction system of hydrogen (two hydrogen) with Pt(111) surface has been investigated theoretically by using density functional theory DFT method. With respect to the definitions of interactions of H-Pt(111) and 2H-Pt(111), the potential energy curves PECs belonging to these interactions have been calculated for four symmetric configurations and two configurations, respectively, which have been considered as top, bridge, fcc-hollow and hcp-hollow sites for H-Pt(111) system and collinear and quasicollinear set for 2H-Pt(111). For this purposes, DFT energy values of H atom (two H atoms) as a function of the height from the Pt(111) surface for all configurations have been calculated by using oniom method with the basis sets of B3LYP/6-311G and B3LYP/LANL2DZ. By taking these calculated energy values into consideration, for H and 2H atoms, adsorption, scattering, and penetration to the sub-surface sites of Pt(111) surface were assessed and analysed in detail. The potential energy surface PES has been also formed and analysed. By considering PES, around the top site and hollow sites have been found as repulsive and attractive behaviours, respectively. Moreover, it is found that hollow sites are suitable for adsorption and penetration to subsurface. Results also show that the potential energy values of hydrogen atom are almost same value under the subsurface for fcc-hollow site.