Issue 36, 2025

Electron-correlation driven structural instability and adsorption mechanism in the metal–organic framework NU2100

Abstract

Metal–organic frameworks have garnered considerable interest due to their high porosity, large surface areas, and often easy synthesis, offering a vast structural diversity of interest to wide-ranging applications. Recently, the novel structure NU2100 showed notable selectivity of CO2 and H2 compared to C2H4 and C2H6, a promising step towards integrated carbon capture and utilization. Here, we investigate NU2100 using ab initio techniques to understand the mechanism of adsorption observed experimentally. Our calculations uncover a surprising structural instability—associated with the strongly correlated Cu(I) sites—that drives a gate-opening effect. This structural instability has significant implications for the binding affinity and diffusion barriers of the guest molecules in NU2100. The thermodynamic, kinetic, and structural stability insights provided by our calculations lead to a complete mechanistic understanding of the adsorption behavior in NU2100 observed experimentally.

Graphical abstract: Electron-correlation driven structural instability and adsorption mechanism in the metal–organic framework NU2100

Supplementary files

Article information

Article type
Paper
Submitted
02 Jul 2025
Accepted
17 Aug 2025
First published
18 Aug 2025
This article is Open Access
Creative Commons BY-NC license

J. Mater. Chem. A, 2025,13, 30661-30668

Electron-correlation driven structural instability and adsorption mechanism in the metal–organic framework NU2100

W. Graham, T. Jenkins, C. Fivecoat, J. H. West, E. C. Hill, Y. Zeng, S. Ullah and T. Thonhauser, J. Mater. Chem. A, 2025, 13, 30661 DOI: 10.1039/D5TA05367F

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