Electronic and thermodynamic properties of the amino- and carboxamido-functionalized C-60-based fullerenes: Towards non-volatile carbon dioxide scavengers

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 C-60 fullerene. C-60 is non-volatile and supports a large density of amino groups on its surface. Attachment of polar groups to fullerene C-60 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. (C) 2017 Elsevier Ltd.