By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials have been proposed and validated. The calculated thermodynamic properties of different classes of solid materials versus temperature and pressure changes were further used to evaluate the equilibrium properties for the CO2 adsorption/desorption cycles. According to the requirements imposed by the pre- and post- combustion technologies and based on our calculated thermodynamic properties for the CO2 capture reactions by the solids of interest, we were able to identify only those solid materials for which lower capture energy costs are expected at the desired pressure and temperature conditions. These CO2 sorbent candidates were further considered for experimental validations. In this presentation, we will demonstrate several interesting systems obtained through our screening methodology.

Theoretical screening of solid sorbents for CO<sub>2</sub> capture

245th National Meeting (2013)

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Theoretical screening of solid sorbents for CO2 capture

Theoretical screening of solid sorbents for CO₂ capture