Abstract
Density functional theory was applied to investigate the nature of active sites formed by the interaction of a Pt 6 guest particle with the silicalite and H-form of ZSM-5 as the host zeolites. Interaction of metal cluster with silicalite shows a slight stabilization (36 kJ/mol) and formation of a negatively charged Pt entity. When a metal particle is arranged in the channel of H-form substantial stabilization (187 kJ/mol) and generation of an oxidized Pt 6H + species are observed. The formation of an active site includes interaction between a platinum particle and an acid site accompanied by the suppression of zeolite acidity. The suggestion is made that the alkane transformation on supported platinum particles proceeds via metal–cyclobutane and metal–carbene intermediates and does not need the direct involvement of acid sites. The difference in catalytic behavior of the Pt 6/HZSM-5 and Pt 6/ZSM-5 systems is discussed.
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