Joshua S Tse, James Grant, Jonathan M Skelton, Lisa J Gillie, Runliang Zhu, Giovanni L Pesce, Richard J Ball, Stephen C Parker, Marco Molinari
The MgO-CO2 -H2 O system have a variety of important industrial applications including in catalysis, immobilisation of radionuclides and heavy metals, construction, and mineralisation and permanent storage of anthropogenic CO2 . Here, we develop a computational approach to generate phase stability plots for the MgO-CO2 -H2 O system that do not rely on traditional experimental corrections for the solid phases. We compare the predictions made by several dispersion-corrected density-functional theory schemes, and we include the temperature-dependent Gibbs free energy through the quasi-harmonic approximation...
June 28, 2023: Physical Chemistry Chemical Physics: PCCP