6 research outputs found
Interaction of CO<sub>2</sub> and CH<sub>4</sub> with Functionalized Periodic Mesoporous Phenylene–Silica: Periodic DFT Calculations and Gas Adsorption Measurements
Nonfunctionalized
and functionalized periodic mesoporous phenylene–silicas
(Ph–PMOs) with different kinds of amine groups were prepared
and their capacity to uptake CO<sub>2</sub> and CH<sub>4</sub> molecules
were experimentally evaluated considering biogas upgrading. It was
found that aminopropyl groups grafted to the free silanols of the
Ph–PMO displayed the highest selectivity for CO<sub>2</sub> gas, adsorbing 26.1 times more CO<sub>2</sub> than CH<sub>4</sub> at 25 °C. The interaction effect of the surface of these materials
with the CO<sub>2</sub> or CH<sub>4</sub> molecules was obtained through
the calculation of the Henry constants, and the adsorption mechanisms
involved were elucidated from density functional theory calculations.
The good synergy between experimental gas adsorption and computational
studies suggests that the latter can be used to guide the experimental
synthesis of more effective materials. Thus, our computational studies
were extended to PMOs with other functional groups having different
polarity for predicting interaction energies with CO<sub>2</sub> and
thus identifying the most promising candidates for experimental synthesis