Simulation data from: The direct synthesis of hydrogen peroxide over Au and Pd nanoparticles: A DFT study.

Au and Pd nanoparticles are known to be active catalysts for the transformation of hydrogen and oxygen directly to hydrogen peroxide. This study considered the role of water in this aqueous chemistry and presented a series of calculations to show that protonation of adsorbed oxygen by water is a likely reaction pathway for the observed chemistry. The role of hydrogen is then to reduce the oxidised Au/Pd particles to the metal state to allow a catalytic cycle. The repositry contains the structures of optimised nanoparticles and the various steps in the proposed reaction mechanism.

Research results based upon these data are published at https://doi.org/10.1016/j.cattod.2020.09.001