(667d) Metal-Catecholate Incorporated UiO Type MOFs for Natural Gas Upgrading and Toxic Gas Capture

Metal-organic frameworks (MOFs) have been a very captivating topic for researchers in various fields including gas separation, catalysis, sensing, drug delivery etc. owing to their ordered, chemically diverse, tailorable structures. There have been many studies illustrating the effectiveness of pristine MOFs for various gas separation tasks such as CO₂/N₂, CH₄/H₂ etc. where MOFs show highly favorable interaction for a specific adsorbate while much less affinity for the other adsorbate.

More recently, it has been demonstrated that metal catecholate incorporation into MOFs can further alter the affinity of MOFs towards a particular sorbate that could impart a more selective gas separation capability.¹ In this work, we investigate the potential of metal-catecholate doped UiO type MOFs (UiO-66, UiO-67, UiO-68) for natural gas upgrading and toxic gas removal at DFT level using both cluster and periodic models. Considering the binding energy differences of various sorbates, we identify the structures that could be useful for those two objectives. Moreover, we describe the correlations between the calculated binding energies in cluster and periodic models for each sorbate studied.

Reference

(1) Kim, K. C.; Moghadam, P. Z.; Fairen-Jimenez, D.; Snurr, R. Q. Computational Screening of Metal Catecholates for Ammonia Capture in Metal–Organic Frameworks. Ind. Eng. Chem. Res. 2015, 54, 3257–3267.