# Effects of Surface Rearrangement on H and O Adsorption on Cu and Pd Nanoparticles

## TL;DR

This paper studies how surface rearrangements affect hydrogen and oxygen adsorption on copper and palladium nanoparticles.

## Contribution

The study reveals how surface deformation and interaction matrix elements influence adsorption bond strength and coordination numbers.

## Key findings

- Surface deformation enhances bond strength on (111) and (100) surfaces of Cu and Pd.
- High Vad2 values increase repulsive interactions and reduce coordination numbers in adsorption sites.
- (110) and (211) surfaces show less deformation effect during adatom bonding.

## Abstract

Atomic effects determining the adsorption of hydrogen and oxygen atoms on (111), (100), (110), and (211) surfaces of Cu and Pd have been studied using quantum chemical simulations. The deformation of the (111) and (100) surfaces during adatom bonding enhances the bond strength at active sites with high coordination numbers. In contrast, the deformation of the (110) and (211) surfaces does not exhibit a strong tendency. The atomic contribution of the nearest-neighbor environment depends on the square magnitude of the interaction matrix element, Vad2. A high Vad2 value increases the proportion of repulsive interactions within the metal adsorption complexes, leading to a decrease in the coordination number of the most stable adsorption site.