An in-depth theoretical exploration of metalloborospherene-based sensors for selective CO2 capture from gas mixtures

Density functional theory (DFT) calculations are performed to investigate metalloborospherenes, La₃B₁₈ and La₃B₁₈⁻ nanoclusters, as high-efficiency materials for gas sensing applications. The main objective of this study is to assess the ability of metalloborospherenes to detect and capture CO₂ from gas mixtures, including O₂, N₂, H₂, CO, and NO. Our results reveal that CO₂ adsorption significantly alters the electronic structure of La₃B₁₈⁻, whereas O₂, N₂, H₂, NO, and CO adsorption exhibit negligible effects. CO₂ adsorption results in a significant enhancement of the band gap, increasing by approximately 39 % for La₃B₁₈ and 85 % for La₃B₁₈⁻ nanoclusters. This adsorbate-induced modulation of the band gap directly influences the sensor's electrical conductivity. The resulting change in conductivity generates an electrical signal, thereby enabling the detection of CO₂ presence. Further analysis was conducted on the application of oriented external electric fields to enhance sensor recovery.