Low Temperature Calorimetry Coupled with Molecular Simulations for an In-Depth Characterization of the Guest-Dependent Compliant Behavior of MOFs
Iacomi P, Zheng B, Krause S, Kaskel S, Maurin G, Llewellyn PL (2020)
Publication Type: Journal article
Publication year: 2020
Journal
Book Volume: 32
Pages Range: 3489-3498
Journal Issue: 8
DOI: 10.1021/acs.chemmater.0c00417
Abstract
In this study adsorption microcalorimetry is employed to monitor the adsorption of four probes (argon, oxygen, nitrogen, and carbon monoxide) on a highly flexible mesoporous metal-organic framework (DUT-49, DUT = Dresden University of Technology), precisely measuring the differential enthalpy of adsorption alongside high-resolution isotherms. This experimental approach combined with force field Monte Carlo simulations reveals distinct pore filling adsorption behaviors for the selected probes, with argon and oxygen showing abrupt adsorption in the open pore form of DUT-49, in contrast with the gradual filling for nitrogen and carbon monoxide. A complex structural transition behavior of DUT-49 observed upon nitrogen adsorption is elucidated through an isotherm deconvolution in order to quantify the fractions of the open pore, contracted pore, and intermediate pore forms that coexist at a given gas pressure. Finally, the heat flow measured during the guest-induced structural contraction of DUT-49 allowed an exploration of complex open-contracted pore transition energetics, leading to a first assessment of the energy required to induce this spectacular structural change.
Involved external institutions
Aix-Marseille University / Aix-Marseille Université
France (FR)
Technische Universität Dresden
Germany (DE)
Inst Charles Gerhardt Montpellier
France (FR)
France (FR)
Technische Universität Dresden
Germany (DE)
Inst Charles Gerhardt Montpellier
France (FR)
How to cite
APA:
Iacomi, P., Zheng, B., Krause, S., Kaskel, S., Maurin, G., & Llewellyn, P.L. (2020). Low Temperature Calorimetry Coupled with Molecular Simulations for an In-Depth Characterization of the Guest-Dependent Compliant Behavior of MOFs. Chemistry of Materials, 32(8), 3489-3498. https://doi.org/10.1021/acs.chemmater.0c00417
MLA:
Iacomi, Paul, et al. "Low Temperature Calorimetry Coupled with Molecular Simulations for an In-Depth Characterization of the Guest-Dependent Compliant Behavior of MOFs." Chemistry of Materials 32.8 (2020): 3489-3498.
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