A central attraction of MOF materials is the uniformity of their internal pore structure and the ability to tailor the dimensions of these pores on sub-molecular levels by exploiting the diversity of MOFs that are known. Efforts to screen large libraries of MOFs for various applications via computational methods rest on the assumption that the crystal structures used in these calculations are of high quality. We have used DFT calculations in concert with a broad library of crystal structures derived directly from experimental reports to examine the precision of these calculations and to assess the impact of solvent molecules on pore shapes. In some cases, we have also compared our results with calculations using atomistic force fields. Our results give insight into the physical phenomena that must be considered when aiming to perform predictive calculations regarding chemical adsorption and separation in MOFs.

How accurate are MOF crystal structures? Insight from DFT calculations

248th National Meeting (2014)

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