LAUSR

Two solid phases of carbon oxide were proposed, with space group Fd3m (Dia-a C8O12) and P63/mmc (Lon C16O24), respectively. The phonon spectra and molecular dynamics simulation reveal the thermodynamic and mechanical stabilities at room temperature. The two phases could be synthesized via dehydrogenation strategy with hexaoxaadamantane units at ambient pressure. Due to the porous character, these carbon oxides are capable of CO2 adsorption with predicted performance around 15 wt %, surpassing some ordinary metal–organic framework (MOF) materials. These new room-temperature-stable carbon oxides provide more chemical information about solid carbon oxides and their potential applications onward.