Theoretical calculation of hydrogen desorption energies of calcium hydride clusters

► DFT calculations of hydrogen desorption energies of calcium hydride clusters. ► When hydrided, calcium metal clusters like aluminum hydride clusters shrink in volume. ► Calcium hydride desorption energy trends similar to magnesium hydride, but double. ► For sizes less than 6 calcium hydride clusters may be useful for hydrogen storage. ► Combinations of calcium, magnesium and aluminum have potential as hydrogen storage.