Unveiling the magnetic ordering effect in La-doped Ti3C2O2 MXenes on electrocatalytic CO2 reduction

Literature Information

Publication Date 2023-12-04
DOI 10.1039/D3TA06457C
Impact Factor 12.732
Authors

Peng Zhang


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Abstract

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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Source Journal

Journal of Materials Chemistry A

Journal of Materials Chemistry A
CiteScore: 19.5
Self-citation Rate: 4.7%
Articles per Year: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

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