Transition‐Metal‐Based Multidecker Complexes as Hydrogen Storage Materials: A Theoretical Study

Abstract

AbstractHydrogen economy has gained pace globally due to the depletion of fossil fuels at an alarming rate. A good number of multidecker transition metal complexes have been studied for their hydrogen storage ability. However, the problem of finding an ideal multidecker system for hydrogen storage applications still remains a challenge. Herein, we report a comparative study on multidecker complexes of VTi(C6H6)3, Sc2(C6H6)3, and Sc2(C5H5)2(C6H6) using density functional theory at PBEPBE functional and 6–31G (d,p) basis set level of theory. The three complexes show hydrogen adsorption capacity in a range of 2.94 to 5.28 wt%, with an average binding energy of 0.65 to 0.92 eV/H2. Trends in adsorption energies, Gibbs free energy changes and energy gaps indicate the adsorption of H2 molecules on these multidecker complexes is thermodynamically and kinetically favorable.