Title: Electronic and Thermodynamic Properties of the Amino- and Carboxamido-Functionalized C-60-Based Fullerenes: Towards Non-Volatile Carbon Dioxide Scavengers,
Abstract: Development of new greenhouse gas scavengers is actively pursued nowadays.
Volatility caused solvent consumption and significant regeneration costs
associated with the aqueous amine solutions motivate search for more
technologically and economically advanced solutions. We hereby used hybrid
density functional theory to characterize thermodynamics, structure, electronic
and solvation properties of amino and carboxamido functionalized C60 fullerene.
C60 is non-volatile and supports a large density of amino groups on its
surface. Attachment of polar groups to fullerene C60 adjusts its dipole moment
and band gap quite substantially, ultimately resulting in systematically better
hydration thermodynamics. Reaction of polyaminofullerenes with CO2 is favored
enthalpically, but prohibited entropically at standard conditions. Free energy
of the CO2 capture by polyaminofullerenes is non-sensitive to the number of
amino groups per fullerene. This result fosters consideration of
polyaminofullerenes for CO2 fixation.