Steering and isotope effects in the dissociative adsorption of H_2/Pd(100)

TL;DR

This study uses quantum and classical dynamics simulations to explore how hydrogen molecules dissociate on Pd(100) surfaces, revealing strong steering effects and minimal isotope dependence due to quantum effects.

Contribution

It demonstrates the significant role of steering effects in dissociative adsorption and highlights the quantum origin of isotope effects in H_2/Pd(100).

Findings

Strong steering effects influence adsorption dynamics.

Minimal isotope effect observed, attributed to quantum nature.

Potential energy surface features govern adsorption pathways.

Abstract

The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum dynamical and classical molecular dynamics calculations using the same potential energy surface derived from ``ab initio'' calculations for the system H_2/Pd(100) we show that these features of the potential energy surface lead to strong steering effects in the dissociative adsorption dynamics. The adsorption dynamics shows only a small isotope effect which is purely due to the quantum nature of hydrogen.