Advanced Single-Atom Catalysts for Thermal-Catalytic C1 Chemistry

Thermal-catalytic conversion of one-carbon (C1) molecules into fuels and value-added chemicals represents a cornerstone of heterogeneous catalysis, driven by its profound implications for energy sustainability and environmental protection. The pursuit of high catalytic performance has spurred the rise of single-atom catalysts (SACs) with maximized metal utilization efficiency and atomic dispersion configuration. In this review, we first elucidated the critical role of the coordination environment in SACs for regulating catalytic performance. Furthermore, recent progress in SACs for the thermal catalytic conversion of key C1 molecules, including carbon monoxide, carbon dioxide, methane, methanol, formaldehyde, and formic acid, was systematically summarized. Based on these discussions, the common reaction mechanism in C1 chemistry and the design principle of SACs have been proposed. Furthermore, the inherent limitations, in terms of activity, selectivity, and stability, were also examined. Building upon the insights, the recent developments in ensembled structures derived from SACs, including single-atom–nanoparticle synergistic catalysts, dual-atom catalysts, “nano-island”-structured SACs, and single-atom alloy catalysts, were highlighted. Finally, future directions for SACs in C1 chemistry were discussed, focusing on key aspects including AI-driven rational design of SACs, regulating the microenvironment of SACs, stabilizing high-density SACs, characterizing SACs under operando conditions, and promoting the industrial application of SACs.