Density functional investigation of reverse hydrogen spillover on zeolite supported Pd6 and Au6 clusters

The present density functional study investigates the stepwise reverse hydrogen spillover from bridging OH groups of the faujasite support to Pd6 and Au6 clusters. Calculations reveal that the process of proton transfer from the bridging OH groups results in hydrogenated clusters, M6Hn/FAU(3 − n); M = Pd, Au and n = 1–3, which are energetically preferable over faujasite supported bare clusters, M6/FAU(3H). The calculated reverse hydrogen spillover energy per transferred hydrogen atom for faujasite supported Pd6H3 and Au6H3 are −29.33 kJ mol−1 and −24.50 kJ mol−1, respectively. For both the metals, hydrogen migration results in partial oxidation of the metal atoms with concomitant reduction of H+ to H−.

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► Stepwise reverse hydrogen spillover from faujasite to Pd6 and Au6 clusters.
► Hydrogenated Pd6 and Au6 clusters are more stable than the bare clusters.
► Two proton transfer is more favorable than one and three proton transfer.
► Oxidation of metal atoms with concomitant reduction of H+ to H−.