Wong Miguel, Buda Corneliu, Dunietz Barry D
University of Michigan, Chemistry Department, 930 North University, Ann Arbor, Michigan 48109, USA.
J Phys Chem B. 2006 Jun 1;110(21):10479-84. doi: 10.1021/jp061249r.
Research for materials offering efficient hydrogen storage and transport has recently received increased attention. Metal organic frameworks (MOFs) provide one promising group of materials where several recent advances were reported in this direction. In this computational study ab initio methods are employed to study the physisorption of hydrogen on conjugated systems. These systems are used as models for the organic linker within MOFs. Here, we focus on the adsorption sites related to the organic linker with special attention to the edge site, which was only recently reported to exist as the weakest adsorbing site in MOFs. We also investigate chemically modified models of the organic connector that result in enforcing this adsorption site. This may be crucial for improving the uptake properties of these materials to the goal defined by DOE for efficient hydrogen transport materials.
最近，对具有高效储氢和输氢性能材料的研究受到了更多关注。金属有机框架（MOF）提供了一类有前景的材料，在这方面已有多项最新进展被报道。在这项计算研究中，采用从头算方法来研究氢在共轭体系上的物理吸附。这些体系被用作MOF中有机连接体的模型。在此，我们聚焦于与有机连接体相关的吸附位点，特别关注边缘位点，该位点最近才被报道是MOF中吸附最弱的位点。我们还研究了有机连接体的化学修饰模型，这些模型可增强该吸附位点。这对于按照美国能源部对高效氢输运材料所定义的目标来改善这些材料的吸附性能可能至关重要。
