Dual‐atom catalyst design for efficient hydrazine oxidation reaction: A density functional theory study

Abstract As climate change accelerates due to the continued use of fossil fuels, hydrogen production technologies that offer both high efficiency and environmental sustainability are urgently needed for the global energy transition. However, conventional water electrolysis is limited by the oxygen evolution reaction (OER), which suffers from sluggish kinetics and high overpotentials, significantly reducing overall energy efficiency. To address this challenge, the hydrazine oxidation reaction (HzOR) has emerged as a promising alternative, featuring more favorable reaction kinetics and lower overpotentials. Despite its advantages, the practical implementation of HzOR remains limited due to its reliance on noble metal‐based catalysts, which are costly and scarce. In this study, we propose a dual‐atom catalyst (DAC) design strategy for efficient HzOR, using combinations of noble and non‐noble metals (NiCo, CoPt, and NiIr). Density functional theory (DFT) calculations were performed to evaluate their structural stability, electronic structures, and catalytic performance. The results reveal that heterometallic DACs can enhance HzOR activity by optimizing intermediate adsorption and lowering activation energy. Among the studied systems, NiCo Type‐I demonstrates the most favorable balance of catalytic efficiency and electronic conductivity. This work highlights the potential of DACs as cost‐effective and efficient HzOR catalysts and provides design insights for next‐generation hydrogen production technologies aligned with global decarbonization goals.