Carbon dioxide solid sorbents produced from mesoporous
functionalized
silica microparticles (SBA-15) have been investigated (i) theoretically
using density functional theory and (ii) evaluated empirically for
assessing their CO2 adsorption capacity. Two different
families of organosilyl groups have been tested possessing a common
anchoring group (silanol), in one extreme, but bearing two different
types of CO2 sensitive groups in the other extreme; (i)
hyperbranched polymeric PAMAM moieties, carrying multiple −NH2 groups, and (ii) a collection of linear functional ending
groups such as −SH, −SO3H, −guanidine
(Gdn), −NH2, −NCO, and −N3. The adsorption isotherms revealed that SBA-15 bearing (3-aminopropyl)triethoxysilane
(APTES) showed an impressive 3.4-fold adsorption enhancement at 1
bar and 50 °C when compared to the pristine SBA-15, following
a straightforward synthetic protocol. The maximum adsorption capacity
was increased from 0.34 mmol/g (SBA-15) to 1.15 mmol/g (SBA-15@NH2) under conditions relevant to CO2 capture (1 bar
and 50 °C). We also found intriguing certain discrepancies observed
between the calculated CO2 isotherms and the theorized
binding energy in two of the materials. This will be addressed in
the present work.