Molecular dynamics simulation of a complex surface reaction: The effect of coverage onH2dissociation on Pd(111)

Abstract

We develop a strategy based on a molecular dynamics method with reactive force fields for large-scale simulations of reacting systems. The considerably enhanced computational efficiency (${10}^{5}$ times faster than an ab initio molecular dynamics method) opens an avenue to simulating complex chemical reactions that had been previously nontractable. As a demonstration of feasibility, thorough simulations were performed for ${\mathrm{H}}_{2}$ dissociation on H-covered Pd(111), which bring insights into the coverage effect on surface reactivity.