A DFT investigation of hydrogen adsorption and storage properties of Mg decorated IRMOF-16 structure

Abstract

Herein, the hydrogen storage property of the Mg decorated isoreticular metal organic framework-16 (IRMOF-16) is investigated by Density Functional Theory (DFT) method. The WB97XD hybrid method (including dispersion) was used for hydrogen adsorption on Mg decorated IRMOF-16 structure. It was determined that the adsorption enthalpy for the structure was negative (−4.2 kJ/mol) at room temperature and thus it could be a potential adsorbent material for the hydrogen. The gravimetric hydrogen storage capacity of the IRMOF-16 structure decorated with four Mg atoms was determined as ~5.8 wt%. According to the electronic properties, it was revealed that the Mg-IRMOF-16 structure could not be used as an electronic sensor against the hydrogen molecule.