We developed ab initio derived force fields (FFs) for efficiently simulating CO2 uptake in various MOFs and ZIFs. Through the FFs and GCMC simulations, we can quickly predict CO2 adsorption isotherms up to a high pressure, such as 50 bar, with strong accuracy. With the developed FFs, we investigated several strategies for improving CO2 uptake in MOFs and ZIFs, which include porosity, interpenetration, and incorporation of functional groups. Moreover, we find by DFT-D2 calculations that MOF-74 can be tuned to have a stronger binding affinity for CO2 by metal substitution.

Improved design of metal-organic frameworks for CO<sub>2</sub> capture by multiscale simulations

244th National Meeting (2012)

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Improved design of metal-organic frameworks for CO2 capture by multiscale simulations

Improved design of metal-organic frameworks for CO₂ capture by multiscale simulations