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Diamine-appended metal{organic frameworks (MOFs) of the formMg2(dobpdc)(diamine)2 adsorb CO2 in a cooperative fashion, exhibiting an abruptchange in CO2 occupancy with pressure or temperature. This change isaccompanied by hysteresis. While hysteresis is suggestive of a firstorder phasetransition, we show that hysteretic temperature-occupancy curves associatedwith this material are qualitatively unlike the curves seen in the presence ofa phase transition; they are instead consistent with CO2 chain polymerization,within one-dimensional channels in the MOF, in the absence of a phasetransition. Our simulations of a microscopic model reproduce this dynamics, andpoint the way toward rational control, in and out of equilibrium, ofcooperative adsorption in this industrially important class of materials.

Hysteresis curves reveal the microscopic origin of cooperative CO$_2$ adsorption in diamine-appended metal-organic frameworks