Toxic CO detection by Li-encapsulated fullerene-like BeO

We report adsorption energies, structures, energy gap (Eg), charge transfer, and electronic properties of carbon monoxide (CO) on primary, cation Li-, Li-, and two Li-encapsulated fullerene-like beryllium oxide (Be16O16, Li+@Be16O16, Li@Be16O16, and 2Li@Be16O16, respectively) for several adsorption states. The results have been interpreted by DFT calculations. The presented evidence shows that the CO molecule is not strongly adsorbed on the fullerene-like Be16O16 leading to energy release of − 0.17 to − 0.4 eV while its electronic properties did not show significant change. Li+@Be16O16, Li@Be16O16, and 2Li@Be16O16 can adsorb carbon monoxide more strongly than their pristine fullerene-like Be16O16. The energy gap (Eg) of the Li@Be16O16 and 2Li@Be16O16 significantly decreased from 3.51 and 2.88 to 2.98 and 2.26 eV, upon the CO adsorption corresponding to the most stable configurations, respectively. It was also shown that the electrical conductance of the Li@Be16O16 and 2Li@Be16O16 may be increased after the CO adsorption. It was found that the electronic properties of Li@Be16O16 and 2Li@Be16O16 are sensitive to the presence of CO molecule.