Abstract
The interaction of phosgene molecule on pristine borospherene (B40) and decorated B40 with Ti, Ni, and Cu atoms was studied using density functional theory (DFT). In this study, the adsorption energy, dipole moment, charges from natural bond orbitals (NBO), frontier molecular orbitals (FMOs), electron localization function (ELF), density of states (DOS), projected density of states (PDOS) and thermodynamic parameters were analyzed. Our results reveal that the adsorption energy and electric conductivity of phosgene on decorated B40 increase, so the sensitivity of decorated B40 may be improved towards phosgene. Therefore, Ti decorated B40 is a good sensor to improve their sensitivity towards phosgene gas.
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•Adsorption of phosgene on pristine and decorated B40 with Ti, Ni, and Cu atom was studied using DFT.•Charge transfer, thermodynamic parameters, and electron localization function were investigated.•DOS and PDOS plots before and after adsorption of phosgene are also studied.