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

Abstract

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. © 2025 Elsevier B.V.