Fig. 2: Predicted stoichiometry of polymerized phases. | Communications Chemistry

Fig. 2: Predicted stoichiometry of polymerized phases.

From: Prediction of an alternative high-pressure route to polymeric carbon dioxide as a metastable energetic material

Fig. 2: Predicted stoichiometry of polymerized phases.The alternative text for this image may have been generated using AI.

a Enthalpy versus pressure plots for 192-atom NVT-AIMD simulations along compression trajectories at (left) 300 K and (right) 500 K. Plotted are results for systems with stoichiometric CO2 mixtures, as well as such with 11% over- and under-saturation of oxygen. The red symbols in the left panel indicate a system heated to 500 K at about 32 GPa and then further compressed. The remaining results are for isothermal compressions starting from below 7 GPa. The labels to selected points indicate the stoichiometry of the polymeric phase achieved at various pressures and the presence of unreacted (\({O}_{2}^{(s)}\)) or polymerized (p-O) oxygen. b Radial distribution function, g(r), for CO1.88+\({O}_{2}^{(s)}\) (top) and CO2 (bottom) along the 300 K compression trajectory at approximately 32 and 88 GPa, respectively. The inset cartoons show how the remaining unreacted O2 molecules at 32 GPa link up to form chains in fully-polymerized CO + O2 at 88 GPa.

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