(191d) Atomistic Simulations of the Water-Metal Catalyst Interaction

Computational methods are useful tools in the investigation of atomic and molecular phenomena at interfaces and surfaces. Physics-based classical potentials are useful for use in atomistic simulations and consist of parameterized functions. The focus of this presentation is on one class of physics-based potentials, the third-generation charge-optimized many body (COMB3) potential and the related eCOMB used for systems with applied voltages, that are applied to investigate the interaction of metal catalysts with water. In particular, the wetting and ordering of water on metal surfaces is investigated, as well as the interaction of water with metal nanoparticles of importance for catalysis. The results provide insights into the role of atomic coordination and surface charge on the dissolution of metal nanoparticles in water.