Why Li doping in MOFs enhances H2 storage capacity?: A multi-scale theoretical study

By means of Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) computational techniques, the effect of Li doping on the hydrogen storage capability of Metal Organic Frameworks (MOFs) is explored. The Li atom is preferably located over the organic linker. It is found that the Li atoms significantly increase the interaction energy between the hydrogen molecules and the Li-doped organic linker of the MOF, compared to the undoped case. As a result, the GCMC simulations show that the presence of the Li atoms significantly enhances the hydrogen storage capacity, especially under intermediate pressure conditions.