Molecular dynamics simulation of a complex surface reaction: The effect of coverage on H2 dissociation on Pd(111)

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 H-2 dissociation on H-covered Pd(111), which bring insights into the coverage effect on surface reactivity.