论文名称：Computational prediction of metal organic frameworks suitable for molecular infiltration as a route to development of conductive materials
论文类型：期刊论文
发表刊物：Journal of Physical Chemistry Letters
收录刊物：EI、Scopus
卷号：6
期号：9
页面范围：1586-1591
ISSN号：19487185
摘要：The development of metal organic frameworks (MOFs) with high porosity, large surface area, and good electrical properties would offer opportunities for producing functionalized porous materials suitable for energy storage, conversion, and utilization. Realizing these applications remains challenging because of the limited numbers of electrically conductive porous MOFs that are known. We apply density functional theory (DFT) to assess a large number of potentially electrically conductive MOFs generated by infiltrating known materials with conjugated and redox-active 7,7,8,8-tetracyanquinododimethane (TCNQ) molecules. DFT results demonstrate that TCNQ coordinating with dimeric Cu paddlewheels can create molecular chains in a variety of MOFs. Several of these materials feature the formation of multiple dimensional conducting chains, making the materials promising for electrical conductivity. ? 2015 American Chemical Society.
发表时间：2015-05-07