Heterogeneous catalysis is governed by an intricate interplay of multiple processes such as the surface reaction networks and the typically unknown dynamic restructuring of the catalyst material under reaction conditions. Thus, the design of new materials is challenging. While theoretical approaches attempt to address the complexity of heterogeneous catalysis, the explicit atomistic modelling of the full catalytic progression by firstprinciples methods is impractical. Another approach for identifying novel catalysts consists on the use of high-throughput experimentation (HTE) to test large amounts of materials.