Cu-decorated Sc2CFN monolayer for efficient CO2 capture and activation

Abstract

The efficient reduction of CO₂ is essential for mitigating carbon emissions and advancing sustainable energy technologies. In this study, we explore the potential of the Sc₂CFN monolayer as a photocatalyst for CO₂ capture and activation. This two-dimensional material exhibits an indirect band gap of 0.91 eV, making it a promising candidate for photocatalytic applications. Through adsorption energy analysis, we identified key active sites on the pristine Sc₂CFN monolayer, where CO₂ adsorption energies were determined to be −0.41 eV, −0.20 eV, and −0.76 eV. Notably, the nitrogen site demonstrated the strongest adsorption affinity (−0.76 eV) for CO₂ in a horizontal configuration. To enhance catalytic efficiency, we incorporated copper (Cu) doping, which significantly improved CO₂ adsorption at the nitrogen site, increasing the adsorption energy to −2.21 eV while inducing a CO₂ tilting angle of 144.4°. Hirshfeld charge analysis and charge density difference plots suggest substantial Cu–CO₂ interactions by confirming increased charge transfer at the N and Sc + N locations. These locations promote effective CO₂ activation because they show the highest average charge buildup. These results underscore the potential of Cu-doped Sc₂CFN monolayers as highly efficient photocatalysts for CO₂ capture and activation, offering a promising strategy for sustainable energy conversion and storage.