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 ERC recently published the results of the ERC Consolidator Grant call of 2018. Kevin Van Geem receives about 2 million euro to strive for a breakthrough which will be very important to both science and society. Driven by process intensification and in combination with the enormous power of high performance computing (HPC) his ERC project OPTIMA will take full advantage of 3D printing and the enormous power of supercomputers to enhance heat and mass transfer in advanced chemical reactors by using multiscale modelling and experimentation starting from renewable feedstocks.