期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 35, 页码 19001-19010出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01848f
关键词
-
资金
- Ministerio de Ciencia e Innovacion of Spain [MAT2007-64682]
- excellence programme Severo Ochoa [SEV-2012-0267]
- [SVP-2013-067662]
Computational screening throughout a database containing similar to 138000 metal-organic frameworks (MOFs) has been performed to select candidate structures for hydrogen storage. A total of 231 structures (of which 79 contain paddle-wheel units) have been selected that meet the gravimetric and volumetric targets at 100 atm and 77 K. Grand Canonical Monte Carlo simulations have been performed to calculate the isotherms and select structures which meet the targets at 50 atm, and also to check the adsorption in the low pressure regime (1 atm). From this a reduced set of 18 structures has been analysed in more detail, regarding not only gravimetric and volumetric uptake but also pore size distribution and pore volume. A few structures with 3% gravimetric uptake at 1 atm and 77 K perform at the best level found so far.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据