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

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 examine...

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Bibliographic Details
Published in:Dalton transactions : an international journal of inorganic chemistry 2023-04, Vol.52 (14), p.4336-4348
Main Authors: Wakchaure, Padmaja D, Ganguly, Bishwajit
Format: Article
Language:English
Subjects:
Adsorption
Binding
Carbon dioxide
Carbon sequestration
Electronic structure
Flue gas
Free energy
Metal ions
Methane
Molecular structure
Separation
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Summary: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.
ISSN:1477-9226
1477-9234
DOI:10.1039/d3dt00208j