Assessing the stability fields of molecular and polymeric CO2

2023/04/21 by Alexander F. Goncharov, Goncharov, Alexander F., Elena Bykova +11
Engineering · Earth and Planetary Sciences · Chemical Engineering · #Phase Equilibria and Thermodynamics #High-pressure geophysics and materials #Catalysis and Oxidation Reactions

paper · pdf · doi:10.48550/arxiv.2304.11224

Abstract

We investigated the stability of polymeric CO2 over a wide range of pressures, temperatures, and chemical environments. We find that the I-42d polymeric structure, consisting of a three-dimensional network of corner sharing CO4 tetrahedra, forms at 40-140 GPa and from a CO-N2 mixture at 39 GPa. An exceptional stability field of 0 to 286 GPa and 100 to 2500 K is documented for this structure, making it a viable candidate for planetary interiors. The stability of the tetrahedral polymeric motif of CO2-V is a consequence of the rigidity of sp3 hybridized orbitals of carbon in a closed-packed oxygen sublattice.

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