Many quantum chemical studies of gas adsorption in metal organic frameworks (MOFs) use density functional theory (DFT) methods. There may be situations when many-body methods such as diffusion Monte Carlo (DMC) are necessary. In order to use DMC to study gas adsorption in MOFs, pseudopotentials must first be validated. This work examines the carbon capture behaviour of well-studied MOF-74 to validate newly developed DMC pseudopotentials. The binding energies of CO<sub>2</sub> with M-MOF-74 in cases where different metal atoms are present (M=Mg, Mn, Fe, Co, Cu, Zn), were computed using DFT and DMC methods. Binding energies are compared with experimentally determined heats of adsorption and previously calculated values.

Binding energy determination of carbon dioxide adsorption in MOF-74 with diffusion Monte Carlo

ACS Spring 2022

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