Hydrogen binding in alkali-decorated iso-reticular metal organic framework-16 based on Zn, Mg, and Ca

Hydrogen adsorption energies were investigated in three different types of iso-reticular Metal Organic Framework-16, Zn-/Mg-/Ca-MOF16, decorated with either Li, Na, or K. Concerning the binding strengths of the alkali metals, the density functional theory calculations reveal that Li is bound strongest to the host framework, followed by K and Na. Decoration with Li also results in the highest hydrogen adsorption energies among the studied alkali metals. Furthermore, Zn-MOF16 exhibits the highest hydrogen adsorption energies near the metal oxide cluster, while hydrogen binding strengths at organic linker sites do not differ substantially between Zn-/Mg-/Ca-MOF16. Based on these results, we conclude that for Metal Organic Framework-16, Li-decorated Zn-MOF16 appears to be the optimal choice for hydrogen storage among the nine combinations.