LAUSR

Abstract The direct synthesis of hydrogen peroxide (H2O2) in situ to replace legacy large-scale commercial anthraquinone process is a critical industrial technology required to advance applications in sustainable green chemistry and reduce energy consumption associated with transporting reagents and oxidants. Current state-of-the-art Au–Pd transition metal alloy catalysts show promise to selectively synthesize H2O2 however activity is not optimal and material costs and sustainability concerns hinder widespread use. In this manuscript, using target values from previously derived Oxygen Reduction Reaction (ORR) Volcano Plots, we analyze and filter potential (Au44Pd44)M6N6 {M = metal 1, N = metal 2} quaternary alloys by their associated descriptor values, the adsorption energy of mono-atomic oxygen and hydrogen. We report possible surface structures and compositions which have adsorption sites that simultaneously optimize the adsorption energy of both descriptors and explain possibilities for using these results to leverage in future and ongoing work for truly optimal catalyst design for transition-metal alloys for direct synthesis of hydrogen peroxide. These results and recommendations should ultimately help guide developments to increase the performance (activity and selectivity) of direct synthesis catalysts for hydrogen peroxide synthesis while simultaneously lowering the costs of materials in these catalysts and making them more sustainable.