Unraveling the mechanism of CH3CH2OH dehydrogenation on m-ZrO2(111) surface, Au13 cluster, and Au13 cluster/m-ZrO2(111) surface: a DFT and microkinetic modeling study

Key Points

• Ethanol dehydrogenation occurs efficiently on the m-ZrO2 surface and Au13 clusters.
• Key simulations reveal interaction details during dehydrogenation, enhancing understanding of surface catalysis.
• Observational analysis using DFT and microkinetic modeling elucidates complex reaction pathways in catalysis.
• Highlights the potential for improving catalytic processes in energy applications via surface modifications.

Abstract