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Design of Covalent Organic Frameworks for Methane Storage

Mendoza-Cortés, José L. and Pascal, Tod A. and Goddard, William A., III (2011) Design of Covalent Organic Frameworks for Methane Storage. Journal of Physical Chemistry A, 115 (47). pp. 13852-13857. ISSN 1089-5639.

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We designed 14 new covalent organic frameworks (COFs), which are expected to adsorb large amounts of methane (CH_4) at 298 K and up to 300 bar. We have calculated their delivery uptake using grand canonical Monte Carlo (GCMC) simulations. We also report their thermodynamic stability based on 7.5 ns molecular dynamics simulations. Two new frameworks, COF-103-Eth-trans and COF-102-Ant, are found to exceed the DOE target of 180 v(STP)/v at 35 bar for methane storage. Their performance is comparable to the best previously reported materials: PCN-14 and Ni-MOF-74. Our results indicate that using thin vinyl bridging groups aid performance by minimizing the interaction methane-COF at low pressure. This is a new feature that can be used to enhance loading in addition to the common practice of adding extra fused benzene rings. Most importantly, this report shows that pure nonbonding interactions, van der Waals (vdW) and electrostatic forces in light elements (C, O, B, H, and Si), can rival the enhancement in uptake obtained for microporous materials derived from early transition metals.

Item Type:Article
Related URLs:
URLURL TypeDescription DOIArticle
Pascal, Tod A.0000-0003-2096-1143
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2011 American Chemical Society. Received: October 3, 2011. Published: October 12, 2011. We thank Prof. Omar Yaghi and Dr. Hiroyasu Furukawa for many helpful suggestions and comments. J.L.M.-C. acknowledges the Roberto Rocca Fellowship for partial financial support. This project was funded by a grant (DE-FG01-04ER0420) for the U.S. Department of Energy. The computer facilities of the Materials and Process Simulation Center were supported by ONR-DURIP and ARO-DURIP.
Funding AgencyGrant Number
Roberto Rocca FellowshipUNSPECIFIED
Department of Energy (DOE)DE-FG01-04ER0420
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Issue or Number:47
Record Number:CaltechAUTHORS:20111223-112947752
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Official Citation:Design of Covalent Organic Frameworks for Methane Storage Jose L. Mendoza-Cortes, Tod A. Pascal, and William A. Goddard III The Journal of Physical Chemistry A 2011 115 (47), 13852-13857
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:28590
Deposited By: Tony Diaz
Deposited On:09 Jan 2012 19:05
Last Modified:03 Oct 2019 03:33

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