Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li-Chiang; Lee, Kyuho; Lee, Yongjin; Mason, Jarad A.; Xiao, Dianne J.; Gonzalez, Miguel I.; Kapelewski, Matthew T.; Neaton, Jeffrey B.; Smit, Berend

doi:10.1021/acs.jpcc.6b03393

Title: Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal–Organic Frameworks

Journal Article · Wed Jun 08 00:00:00 EDT 2016 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.6b03393· OSTI ID:1257491

Mercado, Rocio; Vlaisavljevich, Bess; Lin, Li-Chiang; Lee, Kyuho ^[1]; Lee, Yongjin ^[2]; Mason, Jarad A.; Xiao, Dianne J.; Gonzalez, Miguel I.; Kapelewski, Matthew T.; Neaton, Jeffrey B. ^[3]; Smit, Berend ^[2]

Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States, Synopsys, Inc., Mountain View, California 94043, United States
Institut des Sciences et Ingénierie Chimiques, Valais, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland
Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M₂(dobdc) (M-MOF-74; dobdc^4– = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Zn) and frameworks of similar topology. In these systems, conventional force fields fail to accurately model gas adsorption due to the strongly binding open-metal sites. The DFT-derived force fields predict the adsorption of CO₂, H₂O, and CH₄ inside these frameworks much more accurately than other common force fields. We show that these force fields can also be used for M₂(dobpdc) (dobpdc^4– = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate), an extended version of MOF-74, and thus are a promising alternative to common force fields for studying materials similar to MOF-74 for carbon capture applications. Furthermore, it is anticipated that the approach can be applied to other metal–organic framework topologies to obtain force fields for different systems. We have used this force field to study the effect of contaminants such as H₂O and N₂ upon these materials’ performance for the separation of CO₂ from the emissions of natural gas reservoirs and coal-fired power plants. Specifically, mixture adsorption isotherms calculated with these DFT-derived force fields showed a significant reduction in the uptake of many gas components in the presence of even trace amounts of H₂O vapor. The extent to which the various gases are affected by the concentration of H₂O in the reservoir is quantitatively different for the different frameworks and is related to their heats of adsorption. Additionally, significant increases in CO₂ selectivities over CH₄ and N₂ are observed as the temperature of the systems is lowered.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

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

Grant/Contract Number:: AC02-05CH11231; SC0001015

OSTI ID:: 1257491

Alternate ID(s):: OSTI ID: 1393053

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Vol. 120 Journal Issue: 23; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 84 works

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