High-pressure disproportionation phases of CO2 and CO

Abstract First-principles enthalpy minimization simulations with target pressures suggest that dense-packed disproportionation phases of CO 2 and CO can be transformed from selected molecular precursors under hydrostatic compression. In transformations, electrons are pushed from oxygen to carbon atoms to form electronic disproportionation phases with their chemical formulas of C −2 O 2 + and C − O + . Simulations indicate that the space packing properties of reactive groups in a molecular crystal precursor, including the orientation and the number of bonding partners of each reactive group, mainly control transformation bonding pathways. Phonon dispersion spectra and molecular dynamic simulations confirm the metastability of both electronic disproportionation phases under high pressures.