화학공학소재연구정보센터
Catalysis Today, Vol.198, No.1, 110-115, 2012
Density functional investigation of reverse hydrogen spillover on zeolite supported Pd-6 and Au-6 clusters
The present density functional study investigates the stepwise reverse hydrogen spillover from bridging OH groups of the faujasite support to Pd-6 and Au-6 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, M-6/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-. (C) 2012 Elsevier B. V. All rights reserved.