Unveiling the magnetic ordering effect in La-doped TiCO MXenes on electrocatalytic CO reduction

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2023-12, Vol.12 (1), p.33-313
• Main Authors: Koua, Koua Alain Jesus, Peng, Jiahe, Zhang, Peng, Li, Neng
• Format: Article
• ISSN: 2050-7488; 2050-7496
• DOI: 10.1039/d3ta06457c

In the pursuit of sustainable energy solutions, the carbon dioxide reduction reaction (CO 2 RR) holds immense promise for converting CO 2 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 CO 2 conversion process. Herein, two distinct magnetic configurations, ferromagnetic (FM) and antiferromagnetic (AFM), were considered for La-doped Ti 3 C 2 O 2 (La-Ti 3 C 2 O 2 ). Using density functional theory (DFT) calculations, the first principles simulation was carried out to evaluate the electronic properties, magnetic properties, and CO 2 RR potential of these configurations. Our findings reveal an enhancement in semiconductivity and surface reactivity of the La-Ti 3 C 2 O 2 catalyst, resulting in improved electron transfer characteristics. This facilitates CO 2 adsorption and decreases the formation energy barrier of intermediate species towards the CO 2 hydrogenations. The La-Ti 3 C 2 O 2 catalyst showed a better performance than the parent molecule Ti 3 C 2 O 2 , which suffers from an insufficiency of reactivity on its surface. Furthermore, the study demonstrates the AFM structure of La-Ti 3 C 2 O 2 to be the soundest, which thereby displays a better efficiency than the FM structure. Considering our findings, during the current CO 2 conversion process, the reaction pathway with a less energy consumption must be preferred over others. In the pursuit of sustainable energy solutions, the carbon dioxide reduction reaction (CO 2 RR) holds immense promise for converting CO 2 into valuable chemicals and fuels.