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

Chemical Science
Jung-Hoon LeeJeffrey B Neaton

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; dobpdc4- = 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 relative to the unfunctionalized frameworks. Additionally, our computed energetics show that mmen-M2(dobpdc) materials can selectively adsorb CO2 under humid conditions, in agreement with experimental observations. The calculations further predict an increase of 112% and 124% in the orientationally-averaged Young's modulus E and shear modulus G, respectively, for mmen-Zn2(dobpdc) compared to Zn2(dobpdc), revealing a dramatic enhancement of mechanical properties associated with diamine functionalizatio...Continue Reading

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Citations

Nov 18, 2018·Chemistry : a European Journal·Andrzej GładysiakKyriakos C Stylianou
Jul 29, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Nian ZhaoHongming He
Mar 20, 2020·Chemical Science·Louis R Redfern, Omar K Farha
Mar 7, 2020·Chemical Science·Bess VlaisavljevichBerend Smit
Nov 11, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Hui ZhangEric Ganz
Aug 23, 2019·ACS Applied Materials & Interfaces·Maryam PardakhtiRanjan Srivastava
May 15, 2019·Journal of Chemical Theory and Computation·Sudi JawaheryBerend Smit
Dec 7, 2018·Journal of the American Chemical Society·Alexander C ForseJeffrey A Reimer
Sep 8, 2021·Journal of the American Chemical Society·Bhavish DinakarJeffrey R Long

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Methods Mentioned

BETA
infrared spectroscopy

Software Mentioned

Vienna ab initio Simulation Package ( VASP )
VASP

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