Unveiling the magnetic ordering effect in La-doped Ti3C2O2 MXenes on electrocatalytic CO2 reduction
Literature Information
Peng Zhang
In the pursuit of sustainable energy solutions, the carbon dioxide reduction reaction (CO2RR) holds immense promise for converting CO2 into valuable chemicals and fuels. In this view, the exploration of magnetic MXene catalysts is crucial for understanding their reactivity and performance in electrochemical reactions to improve the CO2 conversion process. Herein, two distinct magnetic configurations, ferromagnetic (FM) and antiferromagnetic (AFM), were considered for La-doped Ti3C2O2 (La-Ti3C2O2). Using density functional theory (DFT) calculations, the first principles simulation was carried out to evaluate the electronic properties, magnetic properties, and CO2RR potential of these configurations. Our findings reveal an enhancement in semiconductivity and surface reactivity of the La-Ti3C2O2 catalyst, resulting in improved electron transfer characteristics. This facilitates CO2 adsorption and decreases the formation energy barrier of intermediate species towards the CO2 hydrogenations. The La-Ti3C2O2 catalyst showed a better performance than the parent molecule Ti3C2O2, which suffers from an insufficiency of reactivity on its surface. Furthermore, the study demonstrates the AFM structure of La-Ti3C2O2 to be the soundest, which thereby displays a better efficiency than the FM structure. Considering our findings, during the current CO2 conversion process, the reaction pathway with a less energy consumption must be preferred over others.
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