Hysteresis curves reveal the microscopic origin of cooperative CO2adsorption in diamine-appended metal-organic frameworks

Edison, J.R. and Kundu, J. and et al, . (2021) Hysteresis curves reveal the microscopic origin of cooperative CO2adsorption in diamine-appended metal-organic frameworks. Journal of Chemical Physics, 154 (21). ISSN 00219606

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Abstract

Diamine-appended metal-organic frameworks (MOFs) of the form Mg2(dobpdc)(diamine)2 adsorb CO2 in a cooperative fashion, exhibiting an abrupt change in CO2 occupancy with pressure or temperature. This change is accompanied by hysteresis. While hysteresis is suggestive of a first-order phase transition, we show that hysteretic temperature-occupancy curves associated with this material are qualitatively unlike the curves seen in the presence of a phase transition; they are instead consistent with CO2 chain polymerization, within one-dimensional channels in the MOF, in the absence of a phase transition. Our simulations of a microscopic model reproduce this dynamics, providing a physical understanding of cooperative adsorption in this industrially important class of materials. Â© 2021 Author(s).

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IITH Creators:

IITH Creators	ORCiD
Kundu, Joyjit	https://orcid.org/0000-0001-7736-6316

Item Type:

Article

Uncontrolled Keywords:

Chain polymerization; First-order phase transitions; Hysteresis curve; Hysteretic temperature; Metalorganic frameworks (MOFs); Microscopic modeling; One-dimensional channels

Subjects:

Physics

Divisions:

Department of Physics

Depositing User:

Mrs Haseena VKKM

Date Deposited:

07 Jun 2022 11:36

Last Modified:

07 Jun 2022 11:36

URI:

http://raiithold.iith.ac.in/id/eprint/9291