The article discusses the development of a new electrocatalyst, Pt-Hg, for the direct production of hydrogen peroxide (H₂O₂) through the electrochemical reduction of oxygen. The authors use density functional theory (DFT) calculations to identify Pt-Hg as a promising candidate, which shows over an order of magnitude improvement in mass activity for H₂O₂ production compared to existing catalysts. The Pt-Hg nanoparticles exhibit high selectivity and stability, making them suitable for decentralized energy conversion and chemical synthesis applications. The study highlights the importance of both electronic and geometric effects in tuning the activity and selectivity of catalysts, and provides a theoretical framework for designing more efficient electrocatalysts for H₂O₂ production.The article discusses the development of a new electrocatalyst, Pt-Hg, for the direct production of hydrogen peroxide (H₂O₂) through the electrochemical reduction of oxygen. The authors use density functional theory (DFT) calculations to identify Pt-Hg as a promising candidate, which shows over an order of magnitude improvement in mass activity for H₂O₂ production compared to existing catalysts. The Pt-Hg nanoparticles exhibit high selectivity and stability, making them suitable for decentralized energy conversion and chemical synthesis applications. The study highlights the importance of both electronic and geometric effects in tuning the activity and selectivity of catalysts, and provides a theoretical framework for designing more efficient electrocatalysts for H₂O₂ production.