M2C-MXenes, owing to their abundant adsorption sites, exhibit significant potential in CO2 capture, utilization, and storage (CCUS) and hydrogen energy applications, contributing to hydrogen utilization and global carbon reduction, and thus solving intractable energy and environmental problems. However, the extensive variety of M2C compounds poses challenges to the systematic evaluation of their applications in these fields. The exploration of the adsorption properties of M2Cs is a key fundamental aspect of these studies, and therefore, this study employs calculations across 456 adsorption systems to elucidate the adsorption mechanisms of 19 M2C compounds for small molecules (CO2, H2 and H2O). The results indicate that these M2C materials possess structural stability and metallic characteristics, with periodic variations in the d-band center aligning with trends in CO2 adsorption energy. Notably, molecular orientation impacts adsorption energy more significantly than adsorption sites, particularly for CO2, while M2C compounds primarily exhibit physical adsorption towards H2. Specifically, Sc2C preferentially adsorbs CO2 in atmospheric conditions, and shows chemical adsorption towards H2O, but exhibits negligible adsorption for H2; conversely, Cr2C demonstrates higher adsorption potential for H2. Both materials exhibit favorable thermodynamic stability, suggesting Sc2C is suitable for CCUS applications, while Cr2C holds promising prospects for hydrogen storage.
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