Using coverage-dependent first principles microkinetics, we show that surface hydroxyl groups and adsorbed water molecules facilitate the hydrogenation of ketones via fast proton transfer. The rate-determining step shifts from hydrogenation of the oxygen atom to regeneration of the hydroxyl groups. The use of a coverage-dependent kinetic description is of vital importance to correctly predict the dominant reaction path as well as more accurately predict catalyst activity.
The results have been published in the high impact journal ACS Catalysis (IF: 11.384) and the research involves Jenoff De Vrieze, Joris Thybaut , and Mark Saeys.
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