American Chemical Society
ja8b06109_si_002.txt (64.48 kB)

Bioinspired Metal–Organic Framework for Trace CO2 Capture

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posted on 2018-09-26, 00:00 authored by Caitlin E. Bien, Kai K. Chen, Szu-Chia Chien, Benjamin R. Reiner, Li-Chiang Lin, Casey R. Wade, W. S. Winston Ho
A Zn benzotriazolate metal–organic framework (MOF), [Zn­(ZnO2CCH3)4(bibta)3] (1, bibta2– = 5,5′-bibenzotriazolate), has been subjected to a mild CH3CO2/HCO3 ligand exchange procedure followed by thermal activation to generate nucleophilic Zn–OH groups that resemble the active site of α-carbonic anhydrase. The postsynthetically modified MOF, [Zn­(ZnOH)4(bibta)3] (2*), exhibits excellent performance for trace CO2 capture and can be regenerated at mild temperatures. IR spectroscopic data and density functional theory (DFT) calculations reveal that intercluster hydrogen bonding interactions augment a Zn–OH/Zn–O2COH fixation mechanism.