IMPROVED DESIGN OF METAL-ORGANIC FRAMEWORKS FOR EFFICIENT HYDROGEN STORAGE AT AMBIENT TEMPERATURE: A MULTISCALE THEORETICAL INVESTIGATIONстатьяИсследовательская статья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 20 марта 2018 г.
Аннотация:Multiscale theoretical technique is used to examine the combination of different
approaches for hydrogen storage enhancement in metal-organic frameworks at room
temperature and high pressure by implementation lithium atoms in linkers. High accurate
MP2 calculations are performed to obtain the hydrogen binding sites and parameters for
the following grand canonical Monte Carlo (GCMC) simulations. GCMC calculations are
employed to obtain the hydrogen uptake at different thermodynamic conditions. The
results obtained demonstrate that the combination of different approaches can improve the
hydrogen uptake significantly. The hydrogen content reaches 6.6 wt% at 300 K and 100 bar
satisfying DOE storage targets (5.5 wt%)