期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 112, 期 35, 页码 13431-13436出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp800832b
关键词
-
资金
- DOE [DE-FG01-04ER04-20]
- ONR-DURIP
- ARO-DURIP
- MURI-ARO
- MURI-ONR
- DOE (ASC, FETL)
- NSF (NIRT)
- NIH
- Boehringer-Ingelheim
- Chevron
- Dow-Corning
- Intel
- Pfizer
- Allozyne
Stimulated by the recent report by Yaghi and co-workers of hexagonal metal-organic frameworks (MOF) exhibiting reversible binding of up to 7.5 wt % at 77K and 70 bar for MOF-177 (called here IRMOF-2-24), we have predicted additional trigonal organic linkers, including IRMOF-2-60, which we calculate to bind 9.7 wt % H-2 storage at 77 K and 70 bar, the highest known value for 77 K. These calculations are based on grand canonical Monte Carlo (GCMC) simulations using force fields that match accurate quantum mechanical calculations on the binding of H-2 to Prototypical systems. These calculations were validated by comparison to the experimental loading curve for IRMOF-2-24 at 77K. We then used the theory to predict the effect of doping Li into the hexagonal MOFs, which leads to substantial H-2 density even at ambient temperatures. For example, IRMOF-2-96-Li leads to 6.0 wt % H-2 storage at 273 K and 100 bar, the first material to attain the 2010 DOE target.
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