Abstract
The present study explores favorable chemical state of zeolite-supported Pd4 clusters using the ONIOM (our-own-N-layered integrated molecular orbital + molecular mechanics) approach, as implemented in the Gaussian03 code. Lowest-energy structures of Pd4 in the gas phase as well as on a zeolite support are found to be in the triplet state. The calculations reveal that reverse hydrogen spillover from bridging OH groups of zeolite support onto Pd4 results in a hydrogenated Pd4H/Zeo((m − 1)H), m = 1−3 species, which are energetically preferable over the bare zeolite-supported form of Pd4/Zeo(mH). The process of single hydrogen transfer from the zeolite support to the Pd4 cluster is found to be exothermic and more favorable than two- and three-proton transfer processes.
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