First-principles investigation of greenhouse gases detection and adsorption on copper decorated B40 fullerene

This research explores how copper-decorated B40 fullerenes interact with greenhouse gases—specifically CO₂, N2O, and CH4—by analyzing their adsorption and sensing properties through density functional theory (DFT) calculations using the WB97XD functional. Adsorption energies indicated moderate physisorption interactions between the Cu-decorated B40 (Cu-B40) structure and the gas molecules, with values of –21.7, –25.5, and –18.2 kJ/mol for CO2, N2O, and CH4, respectively. Although no significant changes were observed in the HOMO–LUMO energy gap upon gas adsorption, the work function values exhibited a decrease of up to approximately 6%. Electrostatic potential (ESP) maps and reduced density gradient (RDG) analyses provided further insight into the nature of the interactions, revealing that polar gases exhibit enhanced electrostatic attraction alongside weak non-covalent contributions. These results suggest that Cu-decorated B40 fullerenes are promising candidates for the adsorption and detection of environmentally important greenhouse gases such as CO2, N2O, and CH4.