Rational Design of a Low-Cost, High-Performance Metal–Organic Framework for Hydrogen Storage and Carbon Capture

Witman, Matthew; Ling, Sanliang; Gladysiak, Andrzej; Stylianou, Kyriakos C.; Smit, Berend; Slater, Ben; Haranczyk, Maciej

doi:10.1021/acs.jpcc.6b10363

Title: Rational Design of a Low-Cost, High-Performance Metal–Organic Framework for Hydrogen Storage and Carbon Capture

Journal Article · Mon Jan 09 00:00:00 EST 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b10363· OSTI ID:1338419

Witman, Matthew ^[1];

^[2]; Gladysiak, Andrzej ^[3];

^[3];

^[4]; Slater, Ben ^[2]; Haranczyk, Maciej ^[5]

Department of Chemical and Biomolecular Engineering, University of California, Berkeley 94720, California, United States
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, U.K.
Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’ Industrie 17, CH-1951 Sion, Switzerland
Department of Chemical and Biomolecular Engineering, University of California, Berkeley 94720, California, United States, Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’ Industrie 17, CH-1951 Sion, Switzerland
Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, IMDEA Materials Institute, C/Eric Kandel 2, 28906 Getafe, Madrid, Spain

We present the in silico design of a MOF-74 analogue, hereon known as M 2 (DHFUMA) [M = Mg, Fe, Co, Ni, Zn], with enhanced small-molecule adsorption properties over the original M 2 (DOBDC) series. Constructed from 2,3-dihydroxyfumarate (DHFUMA), an aliphatic ligand which is smaller than the aromatic 2,5-dioxidobenzene-1,4-dicarboxylate (DOBDC), the M 2 (DHFUMA) framework has a reduced channel diameter, resulting in higher volumetric density of open metal sites and significantly improved volumetric hydrogen (H 2 ) storage potential. Furthermore, the reduced distance between two adjacent open metal sites in the pore channel leads to a CO 2 binding mode of one molecule per two adjacent metals with markedly stronger binding energetics. Through dispersion-corrected density functional theory (DFT) calculations of guest-framework interactions and classical simulation of the adsorption behavior of binary CO 2 :H 2 O mixtures, we theoretically predict the M 2 (DHFUMA) series as an improved alternative for carbon capture over the M 2 (DOBDC) series when adsorbing from wet flue gas streams. The improved CO 2 uptake and humidity tolerance in our simulations is tunable based upon metal selection and adsorption temperature which, combined with the significantly reduced ligand expense, elevates this material's potential for CO 2 capture and H 2 storage. The dynamical and elastic stabilities of Mg 2 (DHFUMA) were verified by hybrid DFT calculations, demonstrating its significant potential for experimental synthesis. (Chemical Equation Presented).

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Research Organization:: University of California, Berkeley, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Gas Separations Relevant to Clean Energy Technologies (CGS); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-12ER16362; SC0008688; SC0001015; AC02-05CH11231

OSTI ID:: 1338419

Alternate ID(s):: OSTI ID: 1340675; OSTI ID: 1379685

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Vol. 121 Journal Issue: 2; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 69 works

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