Computational prediction of metal organic frameworks suitable for molecular infiltration as a route to development of conductive materials

Journal of Physical Chemistry Letters

Volumn 6, Issue 9, 2015, Pages 1586-1591

  Nie, Xiaowa ^a,b   Kulkarni, Ambarish ^a   Sholl, David S ^a  

^a Georgia Institute of Technology   (United States)

^b DALIAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Cu paddlewheels; density functional theory; electrical conductivity; metal organic frameworks; screening; TCNQ

Indexed keywords

COMPUTATION THEORY; CONDUCTIVE MATERIALS; CRYSTALLINE MATERIALS; ELECTRIC CONDUCTIVITY; ORGANIC POLYMERS; ORGANOMETALLICS; POROUS MATERIALS; REDOX REACTIONS; SALINITY MEASUREMENT; SCREENING;

COMPUTATIONAL PREDICTIONS; ELECTRICAL CONDUCTIVITY; ELECTRICALLY CONDUCTIVE; LARGE SURFACE AREA; METAL ORGANIC FRAMEWORK; METALORGANIC FRAMEWORKS (MOFS); MOLECULAR CHAINS; TCNQ;

DENSITY FUNCTIONAL THEORY;

EID: 84928992230     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b00298     Document Type: Article

References (36)

1. Li, J.-R.; Kuppler, R. J.; Zhou, H.-C. Selective Gas Adsorption and Separation in Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38 (5) 1477-1504
2. Li, J.-R.; Sculley, J.; Zhou, H.-C. Metal-Organic Frameworks for Separations Chem. Rev. 2011, 112 (2) 869-932
3. Horcajada, P.; Gref, R.; Baati, T.; Allan, P. K.; Maurin, G.; Couvreur, P.; Férey, G.; Morris, R. E.; Serre, C. Metal-Organic Frameworks in Biomedicine Chem. Rev. 2011, 112 (2) 1232-1268
4. Suh, M. P.; Park, H. J.; Prasad, T. K.; Lim, D.-W. Hydrogen Storage in Metal-Organic Frameworks Chem. Rev. 2011, 112 (2) 782-835
5. Watanabe, T.; Sholl, D. S. Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials Langmuir 2012, 28 (40) 14114-14128
6. Liu, B.; Shioyama, H.; Jiang, H.; Zhang, X.; Xu, Q. Metal-organic Framework (MOF) as a Template for Syntheses of Nanoporous Carbons As Electrode Materials for Supercapacitor Carbon 2010, 48 (2) 456-463
7. Díaz, R.; Orcajo, M. G.; Botas, J. A.; Calleja, G.; Palma, J. Co8-MOF-5 as Electrode for Supercapacitors Mater. Lett. 2012, 68 (0) 126-128
8. Allendorf, M. D.; Schwartzberg, A.; Stavila, V.; Talin, A. A. A Roadmap to Implementing Metal-Organic Frameworks in Electronic Devices: Challenges and Critical Directions Chem. - Eur. J. 2011, 17 (41) 11372-11388
9. Chen, B.; Wang, L.; Zapata, F.; Qian, G.; Lobkovsky, E. B. A Luminescent Microporous Metal-Organic Framework for the Recognition and Sensing of Anions J. Am. Chem. Soc. 2008, 130 (21) 6718-6719
10. Wanderley, M. M.; Wang, C.; Wu, C.-D.; Lin, W. A Chiral Porous Metal-Organic Framework for Highly Sensitive and Enantioselective Fluorescence Sensing of Amino Alcohols J. Am. Chem. Soc. 2012, 134 (22) 9050-9053
11. Zeng, M.-H.; Wang, Q.-X.; Tan, Y.-X.; Hu, S.; Zhao, H.-X.; Long, L.-S.; Kurmoo, M. Rigid Pillars and Double Walls in a Porous Metal-Organic Framework: Single-Crystal to Single-Crystal, Controlled Uptake and Release of Iodine and Electrical Conductivity J. Am. Chem. Soc. 2010, 132 (8) 2561-2563
12. Kobayashi, Y.; Jacobs, B.; Allendorf, M. D.; Long, J. R. Conductivity, Doping, and Redox Chemistry of a Microporous Dithiolene-Based Metal-Organic Framework Chem. Mater. 2010, 22 (14) 4120-4122
13. Narayan, T. C.; Miyakai, T.; Seki, S.; DincaÌ, M. High Charge Mobility in a Tetrathiafulvalene-Based Microporous Metal-Organic Framework J. Am. Chem. Soc. 2012, 134 (31) 12932-12935
14. Gándara, F.; Uribe-Romo, F. J.; Britt, D. K.; Furukawa, H.; Lei, L.; Cheng, R.; Duan, X.; O'Keeffe, M.; Yaghi, O. M. Porous, Conductive Metal-Triazolates and Their Structural Elucidation by the Charge-Flipping Method Chem. - Eur. J. 2012, 18 (34) 10595-10601
15. Sheberla, D.; Sun, L.; Blood-Forsythe, M. A.; Er, S.; Wade, C. R.; Brozek, C. K.; Aspuru-Guzik, A.; DincaÌ, M. High Electrical Conductivity in Ni3(2,3,6,7,10,11-hexaiminotriphenylene)2, a Semiconducting Metal-Organic Graphene Analogue J. Am. Chem. Soc. 2014, 136 (25) 8859-8862
16. Talin, A. A.; Centrone, A.; Ford, A. C.; Foster, M. E.; Stavila, V.; Haney, P.; Kinney, R. A.; Szalai, V.; El Gabaly, F.; Yoon, H. P.; Léonard, F.; Allendorf, M. D. Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film Devices Science 2014, 343 (6166) 66-69
17. Lu, C.; Ben, T.; Xu, S.; Qiu, S. Electrochemical Synthesis of a Microporous Conductive Polymer Based on a Metal-Organic Framework Thin Film Angew. Chem., Int. Ed. 2014, 53 (25) 6454-6458
18. Chung, Y. G.; Camp, J.; Haranczyk, M.; Sikora, B. J.; Bury, W.; Krungleviciute, V.; Yildirim, T.; Farha, O. K.; Sholl, D. S.; Snurr, R. Q. Computation-Ready, Experimental Metal-Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals Chem. Mater. 2014, 26 (21) 6185-6192
19. Chui, S. S.-Y.; Lo, S. M.-F.; Charmant, J. P. H.; Orpen, A. G.; Williams, I. D. A Chemically Functionalizable Nanoporous Material [Cu3(TMA)2(H2O)3]n Science 1999, 283 (5405) 1148-1150
20. Ma, S.; Sun, D.; Simmons, J. M.; Collier, C. D.; Yuan, D.; Zhou, H.-C. Metal-Organic Framework from an Anthracene Derivative Containing Nanoscopic Cages Exhibiting High Methane Uptake J. Am. Chem. Soc. 2007, 130 (3) 1012-1016
21. Tan, C.; Yang, S.; Champness, N. R.; Lin, X.; Blake, A. J.; Lewis, W.; Schroder, M. High Capacity Gas Storage by a 4,8-Connected Metal-Organic Polyhedral Framework Chem. Commun. 2011, 47 (15) 4487-4489
22. Watanabe, T.; Keskin, S.; Nair, S.; Sholl, D. S. Computational Identification of a Metal Organic Framework for High Selectivity Membrane-Based CO2/CH4 Separations: Cu(hfipbb)(H2hfipbb)0.5 Phys. Chem. Chem. Phys. 2009, 11 (48) 11389-11394
23. Wang, X.-S.; Ma, S.; Rauch, K.; Simmons, J. M.; Yuan, D.; Wang, X.; Yildirim, T.; Cole, W. C.; López, J. J.; Meijere, A. d.; Zhou, H.-C. Metal-Organic Frameworks Based on Double-Bond-Coupled Di-Isophthalate Linkers with High Hydrogen and Methane Uptakes Chem. Mater. 2008, 20 (9) 3145-3152
24. Zhao, D.; Yuan, D.; Yakovenko, A.; Zhou, H.-C. A NbO-Type Metal-Organic Framework Derived from a Polyyne-Coupled Di-Isophthalate Linker Formed in Situ Chem. Commun. 2010, 46 (23) 4196-4198
25. Li, J.-R.; Yu, J.; Lu, W.; Sun, L.-B.; Sculley, J.; Balbuena, P. B.; Zhou, H.-C. Porous Materials with Pre-Designed Single-Molecule Traps for CO2 Selective Adsorption Nat. Commun. 2013, 4, 1538
26. Zheng, B.; Liang, Z.; Li, G.; Huo, Q.; Liu, Y. Synthesis, Structure, and Gas Sorption Studies of a Three-Dimensional Metal-Organic Framework with NbO Topology Cryst. Growth Des. 2010, 10 (8) 3405-3409
27. Sun, D.; Ma, S.; Simmons, J. M.; Li, J.-R.; Yuan, D.; Zhou, H.-C. An Unusual Case of Symmetry-Preserving Isomerism Chem. Commun. 2010, 46 (8) 1329-1331
28. Hu, Y.; Xiang, S.; Zhang, W.; Zhang, Z.; Wang, L.; Bai, J.; Chen, B. A New MOF-505 Analog Exhibiting High Acetylene Storage Chem. Commun. 2009, 48, 7551-7553
29. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54 (16) 11169-11186
30. Sholl, D. S.; Steckel, J. A. Density Functional Theory: A Practical Introduction; Wiley: Hoboken, NJ, 2009.
31. Blöchl, P. Projector Augmented-Wave Method Phys. Rev. B 1994, 50 (24) 17953-17979
32. Perdew, J.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77 (18) 3865-3868
33. Perdew, J.; Chevary, J.; Vosko, S.; Jackson, K.; Pederson, M.; Singh, D.; Fiolhais, C. Atoms, Molecules, Solids, And Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B 1992, 46 (11) 6671-6687
34. Kahn, O. Molecular Magnetism, 1 st ed.; VCH: Cambridge, U.K., 1993.
35. Rodríguez-Fortea, A.; Alemany, P.; Alvarez, S.; Ruiz, E. Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study Chem. - Eur. J. 2001, 7 (3) 627-637
36. Liu, M.-M.; Hou, J.-J.; Qi, Z.-k.; Duan, L. N.; Ji, W.-J.; Han, C.-y.; Zhang, X.-M. Tuning of Valence States, Bonding Types, Hierarchical Structures, and Physical Properties in Copper/Halide/Isonicotinate System Inorg. Chem. 2014, 53 (8) 4130-4143