Theoretical approach into potential possibility of efficient NO2 detection via B40 and Li@B40 fullerenes

Abstract

The potential applicability of B40 and Li@B40 fullerenes as chemical sensors for NO2 pollutant detection is investigated by employing DFT calculations. The results indicate that NO2 molecule is remarkably chemisorbed on the surface of both B40 and Li@B40 fullerenes. It is found that electronic properties of B40 and Li@B40 fullerenes change after NO2 chemisorption. Although the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies gap (HLG) of B40 is considerably decreased after NO2 chemisorption, the HLG of Li@B40 are significantly enhanced after NO2 adsorption. B40 and Li@B40 fullerenes are introduced as novel promising chemical sensor for NO2 pollutant.