气候变化领域集成服务门户(CCPortal): Balancing gravimetric and volumetric hydrogen density in MOFs

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DOI	10.1039/c7ee02477k
	Balancing gravimetric and volumetric hydrogen density in MOFs
	Ahmed A.; Liu Y.; Purewal J.; Tran L.D.; Wong-Foy A.G.; Veenstra M.; Matzger A.J.; Siegel D.J.
发表日期	2017
ISSN	17545692
起始页码	2459
结束页码	2471
卷号	10 期号:11
英文摘要	Metal organic frameworks (MOFs) are promising materials for the storage of hydrogen fuel due to their high surface areas, tunable properties, and reversible gas adsorption. Although several MOFs are known to exhibit high hydrogen densities on a gravimetric basis, realizing high volumetric capacities-a critical attribute for maximizing the driving range of fuel cell vehicles-remains a challenge. Here, MOFs that achieve high gravimetric and volumetric H2 densities simultaneously are identified computationally, and demonstrated experimentally. The hydrogen capacities of 5309 MOFs drawn from databases of known compounds were predicted using empirical (Chahine rule) correlations and direct atomistic simulations. A critical assessment of correlations between these methods, and with experimental data, identified pseudo-Feynman-Hibbs-based grand canonical Monte Carlo calculations as the most accurate predictive method. Based on these predictions, promising MOF candidates were synthesized and evaluated with respect to their usable H2 capacities. Several MOFs predicted to exhibit high capacities displayed low surface areas upon activation, highlighting the need to understand the factors that control stability. Consistent with the computational predictions, IRMOF-20 was experimentally demonstrated to exhibit an uncommon combination of high usable volumetric and gravimetric capacities. Importantly, the measured capacities exceed those of the benchmark compound MOF-5, the record-holder for combined volumetric/gravimetric performance. Our study illustrates the value of computational screening in pinpointing materials that optimize overall storage performance. © The Royal Society of Chemistry 2017.
英文关键词	Benchmarking; Crystalline materials; Digital storage; Fuel cells; Fuel storage; Gas adsorption; Gas fuel storage; Hydrogen; Monte Carlo methods; Organic polymers; Organometallics; Atomistic simulations; Computational predictions; Critical attributes; Grand canonical Monte carlo; Gravimetric capacity; Hydrogen capacities; Metalorganic frameworks (MOFs); Storage performance; Hydrogen storage; adsorption; experimental study; fuel cell; gravimetry; hydrogen; Monte Carlo analysis; optimization; volume
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190370
作者单位	Mechanical Engineering Department, University of Michigan, Ann Arbor, MI 48109, United States; Department of Chemistry, University of Michigan, Ann Arbor, MI 48109, United States; Ford Motor Company, Research and Advanced Engineering, 1201 Village Rd., Dearborn, MI 48121, United States; Materials Science and Engineering, University of Michigan, Ann Arbor, MI 48109, United States; Applied Physics Program, University of Michigan, Ann Arbor, MI 48109, United States; University of Michigan Energy Institute, University of Michigan, Ann Arbor, MI 48109, United States
推荐引用方式 GB/T 7714	Ahmed A.,Liu Y.,Purewal J.,et al. Balancing gravimetric and volumetric hydrogen density in MOFs[J],2017,10(11).
APA	Ahmed A..,Liu Y..,Purewal J..,Tran L.D..,Wong-Foy A.G..,...&Siegel D.J..(2017).Balancing gravimetric and volumetric hydrogen density in MOFs.Energy & Environmental Science,10(11).
MLA	Ahmed A.,et al."Balancing gravimetric and volumetric hydrogen density in MOFs".Energy & Environmental Science 10.11(2017).