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VOL. 9, ISSUE 2 (2025)
AI-Guided design and green synthesis of robust metal–organic frameworks for carbon capture and catalysis
Authors
Jyoti
Abstract
Metal–organic frameworks (MOFs) combine crystalline order, tunable
porosity, and modular chemistry, making them prime candidates for
post-combustion CO₂ capture, direct air capture (DAC), and heterogeneous
catalysis. We present a comprehensive design–build– test–learn study that
integrates (i) physics-based screening (GCMC/DFT) and machine-learning models
for targeted adsorption enthalpies and catalytic descriptors, (ii) sustainable
synthesis (mechanochemical, solvent-free, and continuous-flow solvothermal),
and (iii) rigorous structure–property–process evaluation under realistic
conditions (humid flue gas, mixed contaminants, cyclic stability). We report
three families of novel frameworks: (A) Zr-based defective UiO platforms with
grafted multiamines for low-temperature CO₂ capture; (B) Ni/Co-porphyrinic MOFs
with redox-active linkers for electrocatalytic CO₂-to-CO/formate; and (C)
Cu-catecholate/hydroxide 2D MOFs for electroswing adsorption. Shaping into
binder-light monoliths yields pressure drops <15 kPa at 3,000 h⁻¹ GHSV.
Process simulations (TVSA/PSA) predict working capacities up to 2.6 mol kg⁻¹
(humid 15% CO₂, 40 °C) at regeneration energies 2.2 GJ t⁻¹ CO₂, while catalytic
tests demonstrate Faradaic efficiencies of 91% (CO at −0.6 V_RHE) with ≥100 h
stability. Life-cycle estimates indicate solvent use reductions of 70–90%
versus conventional solvothermal routes. This research outlines the
computational design rules, synthetic protocols, advanced characterization
techniques, performance metrics, and scale-up considerations to accelerate the
deployment of MOFs for carbon management and CO₂ valorization.
Pages:24-27
How to cite this article:
Jyoti "AI-Guided design and green synthesis of robust metal–organic frameworks for carbon capture and catalysis". International Journal of Chemistry Studies, Vol 9, Issue 2, 2025, Pages 24-27
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