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Chemical Fixation of CO~2~ Under Solvent and Co-Catalyst-free Conditions Using a Highly Porous Two-fold Interpenetrated Cu(II)-Metal–Organic Framework by Sandeep Singh Dhankhar; Rajesh Das; Bharat Ugale; Renjith S. Pillai; C. M. Nagaraja is a Materials Science article available to read on EtoBox.

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A highly porous metal-organic framework (MOF) based on the Cu(II) ion, {[Cu 6 (TATAB) 4 (DABCO) 3 (H 2 O) 3 ]•24DMF} n (Cu(II)-MOF) (where H 3 TATAB = 4,4′,4′′-s-triazine-1,3,5-triyl-tri-p-aminobenzoic acid and DABCO = 1,4-diazabicyclo[2.2.2]octane) was prepared and structurally characterized. The Cu(II)-MOF features a 2-fold interpenetrated three-dimensional, dual-walled cage with a dimension of ∼29.8 Å composed of a high density of Lewis acidic (LA) Cu(II) ions and basic -NH sites. The MOF possesses a high surface area of 2043.7 m 2 /g and exhibits selective adsorption of CO 2 with a high heat of interaction (Q st ) energy of 41.9 kJ mol -1 . Owing to the synergetic participation of LA and basic sites, the Cu(II)-MOF acts as an efficient heterogeneous catalyst for co-catalyst-and solvent-free chemical fixation of CO 2 into cyclic carbonates. In-depth theoretical calculations were carried out using density functional theory (DFT) to elucidate the detailed mechanistic path involved in the successful co-catalyst-free conversion of CO 2 into cyclic carbonates by the Cu(II)-MOF, and the results were found to be in clear agreement with the experimental findings. Further, Cu(II)-MOF exh

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Author

Sandeep Singh Dhankhar; Rajesh Das; Bharat Ugale; Renjith S. Pillai; C. M. Nagaraja

Publisher

American Chemical Society (ACS)

Published

2021

Language

EN

Field

Materials Science (Physical Sciences)