Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces

TL;DR

This study uses density-functional theory to analyze how oxygen atoms adsorb on Pd(11N) vicinal surfaces with different step and terrace structures, revealing the influence of local coordination on binding properties.

Contribution

It provides new insights into the adsorption behavior of oxygen on Pd vicinal surfaces with varying terrace widths using DFT calculations.

Findings

Similar bonding at threefold step sites across all surfaces

Minimal influence of neighboring steps on the fourfold hollow site in Pd(117)

Binding strength governed mainly by local coordination

Abstract

We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces of increasing width. We find the binding to be predominantly governed by the local coordination at the adsorption site. This leads to very similar bonding properties at the threefold step sites of all three vicinal surfaces, while the binding at the central fourfold hollow site in the four atomic row terrace of Pd(117) is already very little disturbed by the presence of the neighboring steps.