By combining thermodynamic database searches with first principles density functional theory and phonon lattice dynamics calculations, we developed a theoretical screening methodology to identify the most promising CO2 sorbent candidates from a vast set of solid materials (Duan et al., PRB  (2011), (2009); JCP  (2010)). The calculated thermodynamic properties of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycle by the solids of interest. Only those materials, which result in lower energetics and costs for the capture and regeneration steps at the desired temperature and pressure conditions are selected as promising CO2 sorbent candidates and are subject to further experimental validation. In this presentation, except for displaying the screening methodology, we will also show the modeling results for the CO2 capture properties of different classes of solid compounds, mixed materials as well as substituted and doped solid materials.

Theoretical predictions of the thermodynamic properties of solid sorbents in CO<sub>2</sub> capture reactions

243rd National Meeting (2012)

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Theoretical predictions of the thermodynamic properties of solid sorbents in CO2 capture reactions

Theoretical predictions of the thermodynamic properties of solid sorbents in CO₂ capture reactions