Opening up the black box of heterogeneous catalysis

Researchers from ICIQ's López group present a new method that allows for the rational design of heterogeneous catalysts. After applying principal component analysis and regression (PCA) to the adsorption energies of 71 different C1 and C2 species on 12 close-packed (transition) metal surfaces, the scientists elucidated for the first time an interpretable model in heterogeneous catalysis.