Publication date: 21st July 2025
The electrochemical reduction of small molecules such as O₂ and CO₂ is central to advancing sustainable energy conversion and environmental technologies. Electrochemical approaches offer a cleaner, more controllable alternative to traditional thermochemical methods. Among the various catalytic platforms, single-atom catalysts (SACs) have emerged as a powerful class of materials, offering high catalytic efficiency, tunable active sites, and efficient electron transfer. When anchored onto conductive carbon supports, SACs benefit from strong metal-support interactions and efficient charge transport, making them highly attractive for electrochemical applications. Understanding the catalytic behavior of SACs at the atomic and electronic scale is critical for designing more efficient systems. Ab initio modeling is an important tool for understanding the mechanistic pathways of SACs and linking their atomic structure to catalytic performance under electrochemical conditions. In this work, we investigate two SAC systems for the electrochemical reduction of O₂ and CO₂. The first involves Co²⁺ atoms anchored via oxygen-containing groups on reduced graphene oxide (rGO), with surrounding water molecules explicitly considered. Combined experimental and theoretical studies support a four-electron oxygen reduction pathway, confirming the high efficiency of these atomically dispersed active sites. In the second system, Ni atoms are coordinated within defective graphene structures for CO₂ reduction. Modeling is used to explore how atomic coordination and interactions with the ions in the electrolyte influence catalytic behavior.
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