Article ID Journal Published Year Pages File Type
9577851 Chemical Physics Letters 2005 6 Pages PDF
Abstract
The dehydrogenation reaction of ethane in gallium containing zeolites was studied using density functional theory (DFT) and a non-framework gallium species in the dihydridegallium ion form. Two different mechanisms were considered when examining the dehydrogenation reaction of ethane: a 3-step mechanism and a 1-step concerted mechanism. The activation energy calculated for the concerted mechanism is greater than the one calculated for the 3-step mechanism. In spite of that, due to the major conformational changes involved in the 3-step mechanism, the concerted one could be favored once one considers the effects of the zeolite framework, mainly for larger substrates.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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