Abstract
The rate-determining step of βC–H bond scission of ethanol dehydrogenation on Ru/ZrO2 and clean ZrO2 surfaces are investigated. This barrier is greater by 48.40kcal/mol on ZrO2 surface than that on Ru/ZrO2 counterpart. Deposition of Ru atoms on the ZrO2 surface greatly increases the catalytic performance. We calculate density of states and deformation energies of adsorbates and find out that the relative stability depends not only on the surface restructuring, but also on the interaction between surface and adsorbates. The catalytic role of deposited Ru is analyzed.
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