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Development of new greenhouse gas scavengers is actively pursued nowadays.Volatility caused solvent consumption and significant regeneration costsassociated with the aqueous amine solutions motivate search for moretechnologically and economically advanced solutions. We hereby used hybriddensity functional theory to characterize thermodynamics, structure, electronicand solvation properties of amino and carboxamido functionalized C60 fullerene.C60 is non-volatile and supports a large density of amino groups on itssurface. Attachment of polar groups to fullerene C60 adjusts its dipole momentand band gap quite substantially, ultimately resulting in systematically betterhydration thermodynamics. Reaction of polyaminofullerenes with CO2 is favoredenthalpically, but prohibited entropically at standard conditions. Free energyof the CO2 capture by polyaminofullerenes is non-sensitive to the number ofamino groups per fullerene. This result fosters consideration ofpolyaminofullerenes for CO2 fixation.

Electronic and Thermodynamic Properties of the Amino- and  Carboxamido-Functionalized C-60-Based Fullerenes: Towards Non-Volatile Carbon  Dioxide Scavengers