| Abstract Scope |
Density functional theory (DFT) calculations have contributed to a better understanding of the structure, dynamics, and thermodynamics of microporous materials for carbon capture and the interactions of carbon dioxide with these systems. While DFT is an increasingly accurate method for computation and is exact in principle, it is not exact in practice. The field of microporous materials is an excellent one for assessing the accuracy of DFT approximations, as microporous materials for CO2 adsorption exhibit multiple types of chemical bonding, often in the same system: ionic bonding, covalent bonding hydrogen bonding, dispersion forces, etc. This talk presents results of DFT calculations on a variety of microporous systems. One especially interesting case is the flexible metal-organic framework MIL-53(Cr), where dispersion and vibrational entropy are essential to explain its narrow-pore to large-pore transition. |