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.

原位直接合成过氧化氢（H ₂ O ₂）代替传统的大规模商业蒽醌工艺是一项关键的工业技术，它是推进在可持续绿色化学中的应用并减少与运输试剂和氧化剂有关的能源消耗所必需的。当前最先进的Au-Pd过渡金属合金催化剂显示出有选择性地合成H ₂ O _2的希望，但是活性不是最佳的，并且材料成本和可持续性问题阻碍了其广泛使用。在本手稿中，使用先前导出的氧还原反应（ORR）火山图的目标值，我们分析并过滤了电势（Au ₄₄ Pd ₄₄M ₆ N ₆ {M =金属1，N =金属2}四元合金，通过它们相关的描述符值，单原子氧和氢的吸附能。我们报告了可能具有吸附位点的表面结构和成分，这些位点同时可以优化两个描述符的吸附能，并解释了利用这些结果在未来和正在进行的工作中为直接合成过氧化氢的过渡金属合金设计真正最佳催化剂的可能性。这些结果和建议最终应有助于指导开发工作，以提高直接合成催化剂在过氧化氢合成中的性能（活性和选择性），同时降低这些催化剂中材料的成本并使其更具可持续性。