This study presents a rational design of electrocatalysts for the direct production of hydrogen peroxide (H₂O₂) through electrochemical reduction of oxygen. The research aims to develop efficient, selective, and stable catalysts for on-site H₂O₂ production, which could replace the current anthraquinone process. Using density functional theory (DFT) calculations, the team identified Pt-Hg as a promising catalyst, which showed a significant improvement in mass activity for H₂O₂ production compared to existing catalysts. The study highlights the importance of catalyst design in achieving high activity, selectivity, and stability for the electroreduction of oxygen to H₂O₂. The Pt-Hg alloy was synthesized and tested, demonstrating high performance in H₂O₂ production with a selectivity of up to 96% and a mass activity of 26 ± 4 A g⁻¹ at 50 mV overpotential. The alloy's structure, with isolated Pt atoms surrounded by Hg, contributes to its high activity and selectivity. The research also discusses the challenges of maintaining catalyst stability under harsh reaction conditions and the importance of minimizing the use of precious metals to reduce costs. The study compares the performance of Pt-Hg with other catalysts, such as Pd/Au, and shows that Pt-Hg outperforms them in terms of activity and selectivity. The findings suggest that the rational design of electrocatalysts can lead to more efficient and sustainable methods for H₂O₂ production, which could be integrated into decentralized energy systems. The study also emphasizes the potential of Pt-Hg for broader applications in electrochemical reactions, including the electroreduction of CO₂ and N₂. The results demonstrate the effectiveness of the Pt-Hg catalyst in producing H₂O₂ with high efficiency and selectivity, making it a promising candidate for future energy and chemical applications.This study presents a rational design of electrocatalysts for the direct production of hydrogen peroxide (H₂O₂) through electrochemical reduction of oxygen. The research aims to develop efficient, selective, and stable catalysts for on-site H₂O₂ production, which could replace the current anthraquinone process. Using density functional theory (DFT) calculations, the team identified Pt-Hg as a promising catalyst, which showed a significant improvement in mass activity for H₂O₂ production compared to existing catalysts. The study highlights the importance of catalyst design in achieving high activity, selectivity, and stability for the electroreduction of oxygen to H₂O₂. The Pt-Hg alloy was synthesized and tested, demonstrating high performance in H₂O₂ production with a selectivity of up to 96% and a mass activity of 26 ± 4 A g⁻¹ at 50 mV overpotential. The alloy's structure, with isolated Pt atoms surrounded by Hg, contributes to its high activity and selectivity. The research also discusses the challenges of maintaining catalyst stability under harsh reaction conditions and the importance of minimizing the use of precious metals to reduce costs. The study compares the performance of Pt-Hg with other catalysts, such as Pd/Au, and shows that Pt-Hg outperforms them in terms of activity and selectivity. The findings suggest that the rational design of electrocatalysts can lead to more efficient and sustainable methods for H₂O₂ production, which could be integrated into decentralized energy systems. The study also emphasizes the potential of Pt-Hg for broader applications in electrochemical reactions, including the electroreduction of CO₂ and N₂. The results demonstrate the effectiveness of the Pt-Hg catalyst in producing H₂O₂ with high efficiency and selectivity, making it a promising candidate for future energy and chemical applications.