Lithium‐Functionalized Metal–Organic Frameworks that Show >10 wt % H2 Uptake at Ambient Temperature |
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| Authors: | Dr Sang Soo Han Dr Dong Hyun Jung Dr Seung‐Hoon Choi Prof Jiyoung Heo |
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| Institution: | 1. Center for Computational Science, Korea Institute of Science and Technology (KIST), Hwarangno 14‐gil 5, Seongbuk‐gu, Seoul 136‐791 (Republic of Korea);2. Center for Nanocharacterization, Korea Research Institute of Standards and Science (KRISS), 267 Gajeong‐Ro, Yuseong‐Gu, Daejeon 305‐340 (Republic of Korea);3. Insilicotech Company Limited, C‐602 Korea Bio Park, Bundang‐gu, Seongnam‐si, Gyeonggi‐do 463‐400 (Republic of Korea);4. Department of Biomedical Technology, Sangmyung University, Chungnam 330‐720 (Republic of Korea) |
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| Abstract: | We have used grand canonical Monte Carlo simulations with a first‐principles‐based force field to show that metal–organic frameworks (MOFs) with Li functional groups (i.e. C? Li bonds) allow for exceptional H2 uptake at ambient temperature. For example, at 298 K and 100 bar, IRMOF‐1‐4Li shows a total H2 uptake of 5.54 wt % and MOF‐200‐27Li exhibits a total H2 uptake of 10.30 wt %, which are much higher than the corresponding values with pristine MOFs. Li‐functionalized MOF‐200 (MOF‐200‐27Li) shows 11.84 wt % H2 binding at 243 K and 100 bar. These hydrogen‐storage capacities exceed the 2015 DOE target of 5.5 wt % H2. Moreover, the incorporation of Li functional groups into MOFs provides more benefits, such as higher delivery amount, for H2 uptake than previously reported Li‐doped MOFs. |
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| Keywords: | density functional calculations GCMC simulations hydrogen storage lithium metal– organic frameworks |
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