Researchers at the University of Crete calculate that modifying metal-organic frameworks (MOFs) with lithium alkoxide groups can boost the MOF’s gravimetric hydrogen storage capacity to 10 wt% at 77 K (-196°C) and 100 bar.
That capacity, as determined by ab initio calculations, is about three times larger compared with unmodified MOFs. The trend was verified by grand canonical Monte Carlo (GCMC) simulations in various thermodynamic conditions.
Room temperature results were promising as well, with a capacity of 4.5 wt%.
Emmanouel Klontzas, Andreas Mavrandonakis, Emmanuel Tylianakis, and George E. Froudakis (2008) Improving Hydrogen Storage Capacity of MOF by Functionalization of the Organic Linker with Lithium Atoms, ASAP Nano Lett., ASAP Article, DOI: 10.1021/nl072941g