The positive values of ΔH and ΔG for adsorption of H2 suggest the adsorption process is not thermodynamically favourable, implying that H2 is more likely to desorb spontaneously once formed on the surface of the cluster. Furthermore, higher values of ΔH and ΔG observed for smaller Chini clusters (n = 4) compared to the larger ones (n = 7 -8) indicate that the desorption process is more likely to occur faster due to their higher reactivity. It is desired for potential photocatalysts and may impact the H2 generation rates observed experimentally.