System and method for generating and/or screening potential metal-organic frameworks
作者： Randall Q. Snurr , Joseph T. Hupp , Omar K. Farha , Michael Leaf , Christopher E. Wilmer
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摘要: A system and method for systematically generating potential metal-organic framework (MOFs) structures given an input library of building blocks is provided herein. One or more material properties the MOFs are evaluated using computational simulations. range (surface area, pore volume, size distribution, powder x-ray diffraction pattern, methane adsorption capability, like) can be estimated, in doing so, illuminate unidentified structure-property relationships that may only have been recognized by taking a global view MOF structures. In addition to identifying relationships, this systematic approach identify interest used one useful high pressure storage.
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Qing Xu, Chongli Zhong, A General Approach for Estimating Framework Charges in Metal−Organic Frameworks Journal of Physical Chemistry C. ,vol. 114, pp. 5035- 5042 ,(2010) , 10.1021/JP910522H
Ramanathan Vaidhyanathan, Simon S. Iremonger, George K. H. Shimizu, Peter G. Boyd, Saman Alavi, Tom K. Woo, Direct Observation and Quantification of CO₂ Binding Within an Amine-Functionalized Nanoporous Solid Science. ,vol. 330, pp. 650- 653 ,(2010) , 10.1126/SCIENCE.1194237
Zhenxia Chen, Shengchang Xiang, Tengbiao Liao, Yongtai Yang, Yu-Sheng Chen, Yaming Zhou, Dongyuan Zhao, Banglin Chen, A new multidentate hexacarboxylic acid for the construction of porous metal-organic frameworks of diverse structures and porosities Crystal Growth & Design. ,vol. 10, pp. 2775- 2779 ,(2010) , 10.1021/CG100316S
Kim J Yaghi, OM, O'Keeffe, M, Ockwig NW, Chae, HK, Eddaoudi M, Reticular synthesis and the design of new materials Nature. ,vol. 423, pp. 705- 714 ,(2003) , 10.1038/NATURE01650
JeongYong Lee, Omar K. Farha, John Roberts, Karl A. Scheidt, SonBinh T. Nguyen, Joseph T. Hupp, Metal–organic framework materials as catalysts Chemical Society Reviews. ,vol. 38, pp. 1450- 1459 ,(2009) , 10.1039/B807080F
Ryotaro Matsuda, Ryo Kitaura, Susumu Kitagawa, Yoshiki Kubota, Rodion V. Belosludov, Tatsuo C. Kobayashi, Hirotoshi Sakamoto, Takashi Chiba, Masaki Takata, Yoshiyuki Kawazoe, Yoshimi Mita, Highly controlled acetylene accommodation in a metal–organic microporous material Nature. ,vol. 436, pp. 238- 241 ,(2005) , 10.1038/NATURE03852
Gerard Férey, Caroline Mellot-Draznieks, Christian Serre, Franck Millange, Julien Dutour, Suzy Surblé, Irena Margiolaki, A chromium terephthalate-based solid with unusually large pore volumes and surface area. Science. ,vol. 309, pp. 2040- 2042 ,(2005) , 10.1126/SCIENCE.1116275
John J. Perry IV, Jason A. Perman, Michael J. Zaworotko, Design and synthesis of metal–organic frameworks using metal–organic polyhedra as supermolecular building blocks Chemical Society Reviews. ,vol. 38, pp. 1400- 1417 ,(2009) , 10.1039/B807086P
Irena Senkovska, Stefan Kaskel, High pressure methane adsorption in the metal-organic frameworks Cu3(btc)2, Zn2(bdc)2dabco, and Cr3F(H2O)2O(bdc)3 Microporous and Mesoporous Materials. ,vol. 112, pp. 108- 115 ,(2008) , 10.1016/J.MICROMESO.2007.09.016
Mohamed Eddaoudi, Jaheon Kim, Nathaniel Rosi, David Vodak, Joseph Wachter, Michael O'Keeffe, Omar M Yaghi, Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage Science. ,vol. 295, pp. 469- 472 ,(2002) , 10.1126/SCIENCE.1067208