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Based on the concept that most reaction steps proceed only at the surface layer of a bulk catalyst, the catalytic impact of the surface-modification with POx, BOx, and MnOxin the selective oxidation of ethane, propane, and n-butane is systematically studied. Three different promoter elements are deposited as a sub-monolayer on the surface of oxidation catalysts with high dispersion by sequential and self-limiting reactions at the solid–gas interface, using atomic layer deposition. Oxygenate and olefin selectivities are tuned by the surface deposition of POxand BOx, leading to improved product yields. The mixed metal oxide MoVTeNbOxis used as a case study to demonstrate the effect of the modification in different reactions with yield improvements of up to 24% in the propane oxidation towards acrylic acid. It is shown that the beneficial performance is related to a change in surface composition, a modification in the electronic properties of the redox active element vanadium, and a decrease in acidity. A comparative study considering several bulk catalysts and deposited elements revealed further promoting effects for different oxidation catalysts. In particular, the deposition of POxon V-containing oxides suppresses COxformation. Precisely adjusted surface modifications leading to enhanced product yields demonstrate the potential of atomic layer deposition as a powerful tool for tuning catalytic properties of bulk catalysts.

We propose a novel high-throughput workflow, combining DFT-derived atomic scale interaction parameters with experimental data to identify key performance-related descriptors in a CO2to methanol reaction, for In-based catalysts. Utilizing advanced machine learning algorithms suitable for small datasets, secondary descriptors with high predictive power for catalytic activity were constructed. These descriptors, which highlight the crucial role of hydroxyl sites, can be applied to designing new materials and to bringing them to the test with high-throughput screening, paving the path for accelerated catalyst design.