2017/06/27 by Nadezhda A. Andreeva, Andreeva, Nadezhda A., Vitaly V. Chaban +1
Chemistry · Materials Science · Physics and Astronomy · #Astrophysics and Star Formation Studies #Carbon Nanotubes in Composites #FOS: Physical sciences #Fullerene Chemistry and Applications #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1706.09037
openalex publication_date 2017/06/27 · openalex created_date 2022/10/02 · openalex updated_date 2026/07/28
Development of new greenhouse gas scavengers is actively pursued nowadays.\nVolatility caused solvent consumption and significant regeneration costs\nassociated with the aqueous amine solutions motivate search for more\ntechnologically and economically advanced solutions. We hereby used hybrid\ndensity functional theory to characterize thermodynamics, structure, electronic\nand solvation properties of amino and carboxamido functionalized C60 fullerene.\nC60 is non-volatile and supports a large density of amino groups on its\nsurface. Attachment of polar groups to fullerene C60 adjusts its dipole moment\nand band gap quite substantially, ultimately resulting in systematically better\nhydration thermodynamics. Reaction of polyaminofullerenes with CO2 is favored\nenthalpically, but prohibited entropically at standard conditions. Free energy\nof the CO2 capture by polyaminofullerenes is non-sensitive to the number of\namino groups per fullerene. This result fosters consideration of\npolyaminofullerenes for CO2 fixation.\n