Bioinspired Metal-Organic Framework for Trace CO2 Capture.

Caitlin E BienKai K ChenSzu-Chia Chien Benjamin R Reiner Li-Chiang Lin Casey R WadeW S Winston Ho

Published in: Journal of the American Chemical Society (2018)

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.

Keyphrases

metal organic framework
heavy metals
density functional theory
molecular dynamics
risk assessment
molecular docking
room temperature
machine learning
big data
single cell
deep learning
crystal structure
monte carlo