DFT study of carbon dioxide capture on functionalized graphane sheets

CO2 capture and storage is a potential means to alleviate global warming and ocean acidification. Herein, CO2 capture with various functionalized graphanes and the effects of functional groups are investigated by density functional theory (DFT). Our results show that CO2 adsorbs weakly on a bare graphane sheet, and absorbs slightly better when functionalized with P-substituted graphane, and increasingly better with PH2-grafted on H atoms. Further, the presence of H2O would provide strong CO2 adsorption and the exothermic adsorption energies could reach about -42 kJ/mol with PH2grafted on graphane. This computational work provides an atomic-level strategy in the design of functionalized graphane and carbon-based adsorbent materials for CO2 capture and storage. Keywords—DFT, CO2 capture, Graphane, Functional groups