Hydrogen storage in the manganese containing metal–organic framework MOF-73

Calculations have been performed to investigate the possibility for hydrogen adsorption in the manganese containing metal–organic framework MOF-73. A supercell of 348 atoms in total were employed and the computer code Aimpro with the LDA functional PW92 was used to relax the different structures in the study. The results clearly show that MOF-73 is a suitable candidate for hydrogen storage since the coordination/binding energy for a hydrogen molecule to the MOF structure falls in the range of a few tens of  kJ mol−1.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Hydrogen storage in MOF-73 structure theoretically investigated using DFT. ► Strong bonding occurs between Mn-atoms in MOF structure and the hydrogen molecules. ► Results show that MOF-73 is appropriate for hydrogen storage.