CO₂ induced phase transitions in diamine-appended metal-organic frameworks.

ABSTRACT: Using a combination of density functional theory and lattice models, we study the effect of CO₂ adsorption in an amine functionalized metal-organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The pressure at which this step occurs is not only temperature dependent but is also metal center dependent. Likewise, the heats of adsorption vary depending on the metal center. Herein we demonstrate via quantum chemical calculations that the amines should not be considered firmly anchored to the framework and we explore the mechanism for CO₂ adsorption. An ammonium carbamate species is formed via the insertion of CO₂ into the M-N_amine bonds. Furthermore, we translate the quantum chemical

SUBMITTER: Vlaisavljevich B 

PROVIDER: S-EPMC5500831 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature