Enhancement of CO₂ binding and mechanical properties upon diamine functionalization of M₂(dobpdc) metal-organic frameworks.

ABSTRACT: The family of diamine-appended metal-organic frameworks exemplified by compounds of the type mmen-M₂(dobpdc) (mmen = N,N'-dimethylethylenediamine; M = Mg, Mn, Fe, Co, Zn; dobpdc^4- = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate) are adsorbents with significant potential for carbon capture, due to their high working capacities and strong selectivity for CO₂ that stem from a cooperative adsorption mechanism. Herein, we use first-principles density functional theory (DFT) calculations to quantitatively investigate the role of mmen ligands in dictating the framework properties. Our van der Waals-corrected DFT calculations indicate that electrostatic interactions between ammonium carbamate units significantly enhance the CO₂ binding strength r

SUBMITTER: Lee JH 

PROVIDER: S-EPMC6001253 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature