Magnetic Regulation of Defect-Engineered Fe 3 GeTe 2 Monolayer for Enhancing Electrocatalytic CO 2 Reduction

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The electrochemical CO 2 reduction reaction (CO 2 RR) offers a sustainable route to mitigating CO 2 emissions while producing valuable fuels. In this study, we demonstrated that defective Fe 3 GeTe 2 monolayers serve as high-performance CO 2 RR electrocatalysts for efficient CH 4 production. Our first-principles calculations reveal that although a perfect Fe 3 GeTe 2 substrate is inert to CO 2 adsorption, defect engineering activates the surface, significantly enhancing its affinity for CO 2 . Notably, the increased magnetic moment of Fe shifts the d-band center, optimizing the binding of the oxygen-containing intermediate and thereby boosting catalytic activity. The defect-modified Fe 3 GeTe 2 monolayer achieves a low overpotential of −0.46 V versus the reversible hydrogen electrode (RHE). Our findings highlight the potential of magnetic modulation in two-dimensional materials for efficient CO 2 conversion, providing an effective and feasible approach for sustainable catalysis.

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