Silver Nanoparticles for Catalysis of Hydrogen Peroxide Decomposition: Atomistic Modeling

Abstract

ABSTRACTThe interest in adopting hydrogen peroxide (H2O2) rocket propulsion systems has rekindled because H2O2 is more environmentally friendly than alternative propellants, has a high density to maximize the oxidizer-to-fuel ratio, and is able to be stored non-cryogenically. Simulations utilizing ab initio molecular dynamics have been generated to analyze the decomposition of H2O2 on the surface of a silver (Ag) metal cluster. The electronic structure for an atomic model of gaseous H2O2 molecules in the vicinity of an Ag13 cluster – one central Ag atom coordinated by the remaining twelve Ag atoms – was analyzed through density functional theory (DFT). After undergoing thermalization, the system was equilibrated at a high temperature of approximately 2000 K. The molecular dynamics did confirm that the Ag catalyst functions in facilitating the H2O2 decomposition to the final products of water and oxygen, while that the overall mechanism contains several intermediates.