Electronic properties of H on vicinal Pt surfaces: A first-principles study

TL;DR

This study uses first-principles density-functional theory to analyze how hydrogen atoms interact electronically with vicinal platinum surfaces, revealing step effects on potential energy and electronic states.

Contribution

It provides detailed 3D potential-energy surfaces and electronic density of states for H on vicinal Pt surfaces, highlighting step influence on adsorption properties.

Findings

Steps significantly alter the potential-energy surface.

Different step types have distinct effects on adsorption.

The results serve as a basis for vibrational and diffusion studies.

Abstract

In this work, we use the first-principle density-functional approach to study the electronic structure of a H atom adsorbed on the ideal Pt(111) and vicinal Pt(211) and Pt(331) surfaces. Full three-dimensional potential-energy surfaces (3D PES's) as well as local electronic density of states on various adsorption sites are obtained. The results show that the steps modify the PES considerably. The effect is nonlocal and extends into the region of the (111) terraces. We also find that different type of steps have different kind of influence on the PES when compared to the one of the ideal Pt(111) surface. The full 3D PES's calculated in this work provide a starting point for the theoretical study of vibrational and diffusive dynamics of H adatoms adsorbed on these vicinal surfaces.