Polyanionic cyano-fullerides for CO₂ capture: a DFT prediction

Abstract

The reaction of C60 fullerene with ‘n’ molecules (n = 1 to 6) of 1,3-dimethyl-2,3-dihydro-2-cyano-imidazole (IMCN) results in the exothermic formation of imidazolium cation-polyanionic fulleride complexes, (IM+)n…((C60(CN)n)n–). The binding energy...

Nitrogen-doped fullerenes for CO2 capture: a DFT study

“…In a recent study, we have shown that anionic cyano derivatives of C 60 are promising systems for CO 2 capture. 39 The study also showed that the incorporation of the solvation effect on the formation of cyanofullerides showed a more exothermic character to the reactions. Hence the solvation is expected to stabilize the complexes of the N-doped cyanofullerides as well.…”

“…The previous study on (C 60 CN) À has shown both noncovalent and covalent interactive behaviour of CO 2 with the carbon cage of fullerides. 39 The carbon cage of the (C 60À2n N 2n CN) À systems also interact with CO 2 through either noncovalent CÁ Á ÁC interactions or a strong covalent C-C bond interactions (Fig. 9).…”

“…38 Very recently we have shown the formation of the polyanionic cyanofullerides as n(IM + )Á Á Á(C 60 (CN) n ) nÀ ionic complexes and their application in CO 2 capture. 39 Similar to the exohedral addition of anionic fragments on the carbon cage, the N-doping on fullerenes is expected to make electron-rich materials which can effectively capture CO 2 . Hultman et al successfully synthesized the fullerene like molecule, C 48 N 12 , consisting of crosslinked nano-onions of C and N, by a reactive magnetron sputtering method.…”

Chemical similarity of dialkyl carbonates and carbon dioxide opens an avenue for novel greenhouse gas scavengers: cheap recycling and low volatility via experiments and simulations

“…At the level of academic research, various classes of chemical compounds and materials are screened to identify and characterize potentially useful and tunable physicochemical properties. [8][9][10][11][12] Both physical and chemical sorption of CO 2 represent a practical interest. [13][14][15][16][17][18] The current chemisorption solutions are preferentially based on the formation of a carbon-nitrogen covalent bond (viz., alkyl amines and derivatives) and strong oxygen-metal ionic bonds (viz., carbonate looping).…”

“…At the level of academic research, various classes of chemical compounds and materials are screened to identify and characterize potentially useful and tunable physicochemical properties. 8–12…”