P. D. Patel Institute of Applied Sciences, Charotar University of Science & Technology, Changa, Anand, Gujarat, 388421, India.
J Mol Model. 2020 Nov 26;26(12):353. doi: 10.1007/s00894-020-04612-0.
We present here a high-throughput computational screening of 4,821 real metal-organic framework (MOF) structures that do not contain any open metal sites to isolate the best performing candidate for separation of ethane/ethylene mixture at ambient conditions. The MOF structures were assessed on the basis of several adsorption-based separation performance metrics. Some of these metrics were found to correlate strongly among themselves. We have presented various structures-property correlations which unfold useful insights. MOF ATAGEJ is found to be the top performing MOF with highest adsorbent performance score 12.38 mol/kg and regenerability 93.88%. Several other MOFs OTOLIU (MIL-167), UMUMOG (UBMOF-8), and TOVGES (PCN-230) containing tetravalent metal cations such as Zr and Ti are found to be potential structures that are thermally, mechanically, and chemically stable and performs better than zeolites. Adsorption selectivity shows exponential correlation with difference of heat of adsorption of ethane and ethene at 0.1 bar and 298 K. We have also presented how various performance metrics correlate among themselves. These correlations unfold useful insights. Graphical abstract.
我们在此展示了对 4821 种真实的金属有机骨架（MOF）结构的高通量计算筛选，这些结构不含任何开放的金属位点，以分离在环境条件下分离乙烷/乙烯混合物的最佳候选物。MOF 结构是基于几种基于吸附的分离性能指标进行评估的。其中一些指标发现彼此之间存在很强的相关性。我们提出了各种结构-性能相关性，从中得出了有用的见解。MOF ATAGEJ 被发现是表现最好的 MOF，具有最高的吸附剂性能得分 12.38 mol/kg 和再生性 93.88%。其他几种含有四价金属阳离子（如 Zr 和 Ti）的 MOF，如 OTOLIU（MIL-167）、UMUMOG（UBMOF-8）和 TOVGES（PCN-230），被认为是具有热稳定性、机械稳定性和化学稳定性的潜在结构，并且比沸石表现更好。吸附选择性与 0.1 bar 和 298 K 下乙烷和乙烯吸附热之差呈指数相关。我们还展示了各种性能指标之间是如何相互关联的。这些相关性提供了有用的见解。
