Metal ion-decorated hexasilaprismane and its derivative as a molecular container for the separation of CO2 from flue gas molecules: a computational study

Abstract

The electronic structure of hexasilaprismane (HSP) was examined with different computational techniques to elucidate the bonding features and the electrostatic surface potential of HSP. The carbon dioxide adsorption and separation capacities of metal-ion-decorated hexasilaprismane (HSP) were examined with DFT and CBS-QB3. Furthermore, the 1,2,3,4,5,6-hexaphenylprismasilane (HPPS) molecule was examined for its binding with metal ions and gas adsorption capacity. The Mg²⁺ ion complexed HPPS molecule adsorbs 15CO₂ molecules with an average binding free energy of −0.98 eV per molecule. The calculated gravimetric densities of 45.1 and 48.4 wt% show that these systems can be employed for CO₂ capture. The substantial difference in the affinity of the designed systems for CO₂ gas molecules compared to N₂ and CH₄ molecules show the potential of the systems for CO₂ separation from N₂ and CH₄ gas molecules.