https://scholars.lib.ntu.edu.tw/handle/123456789/611522
標題: | Mail-order metal-organic frameworks (MOFs): Designing isoreticular MOF-5 analogues comprising commercially available organic molecules | 作者: | Martin R.L. Lin L.-C. Jariwala K. Smit B. Haranczyk M. LI-CHIANG LIN |
關鍵字: | 3D Structure;Automated procedures;Dicarboxylic acid;Geometric properties;Internal surface area;Metalorganic frameworks (MOFs);Organic molecules;Structure relaxation;Crystalline materials;Ligands;Methane;Molecules;Porous materials;Java programming language | 公開日期: | 2013 | 卷: | 117 | 期: | 23 | 起(迄)頁: | 12159-12167 | 來源出版物: | Journal of Physical Chemistry C | 摘要: | Metal-organic frameworks (MOFs), a class of porous materials, are of particular interest in gas storage and separation applications due largely to their high internal surface areas and tunable structures. MOF-5 is perhaps the archetypal MOF; in particular, many isoreticular analogues of MOF-5 have been synthesized, comprising alternative dicarboxylic acid ligands. In this contribution we introduce a new set of hypothesized MOF-5 analogues, constructed from commercially available organic molecules. We describe our automated procedure for hypothetical MOF design, comprising selection of appropriate ligands, construction of 3D structure models, and structure relaxation methods. 116 MOF-5 analogues were designed and characterized in terms of geometric properties and simulated methane uptake at conditions relevant to vehicular storage applications. A strength of the presented approach is that all of the hypothesized MOFs are designed to be synthesizable utilizing ligands purchasable online. ? 2013 American Chemical Society. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84879094803&doi=10.1021%2fjp401920y&partnerID=40&md5=4e8bab7d42cd67729aeaae7a170b7a53 https://scholars.lib.ntu.edu.tw/handle/123456789/611522 |
DOI: | 10.1021/jp401920y |
顯示於: | 化學工程學系 |
在 IR 系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。