ADSORPTION OF H2 ON FRAGMENTS OF MOF-210: A DFT INVESTIGATION

Molecular hydrogen adsorption on MOF-210 was evaluated at the density functional theory level. The most stable H2 adsorption occurs near the acetenyls in the organic linker, but its binding energy (0.113 eV) is not sufficient to satisfy the minimum value (0.24 eV) required for practical applications. Meanwhile, Li cation-decorated MOF-210 has the average hydrogen adsorption energies of 0.28 eV, and its saturated hydrogen storage capacity reaches 5.35 wt.%.