Calcium decorated g-CN nanoporous material for high capacity CO2 capture: A DFT and GCMC simulations study

[Display omitted] •CO2 capture properties of Ca-embedded CN nanosheet were studied using DFT and GCMC methods.•Excellent electronic structure provides the stability of CO2 adsorption.•Ca-decorated CN monolayer stores 57.52 wt% CO2 and the ideal adsorption energy of CO2 ranges from −0.20 eV to −0.45 eV. With the increasing severity of global warming, reducing carbon emissions has become a worldwide concern. To effectively capture carbon dioxide, the development of high capacity storage materials is the current core content. In this study, the ability of metal-embedded CN nanosheets to capture carbon dioxide was systematically evaluated by Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) simulations. Ca entities can be evenly adsorbed in the center of CN holes and Ca-embedded CN nanosheets can capture six CO2, with a capture amount of 57.52 wt% showed by the computation results. The average adsorption energy of CO2 ranges from −0.204 eV to −0.452 eV. Therefore, the current findings indicate that the Ca@CN monolayers are ideal materials for CO2 capture.