Angew Chem: Data-Driven Interpretable Descriptors for the Structure–Activity Relationship of Surface Lattice Oxygen on Doped Vanadium Oxides

Data-driven interpretable descriptors were constructed to predict the redox activity of surface lattice oxygen on doped vanadium oxides by combining density functional theory (DFT) and machine learning (ML). Based on descriptors, physical insights into the structure–activity relationships were obtained and further guided the experimental verification of efficient redox catalysts for chemical looping oxidative dehydrogenation (CL-ODH) of propane.

Read more about our recent publication:

Data-Driven Interpretable Descriptors for the Structure–Activity Relationship of Surface Lattice Oxygen on Doped Vanadium Oxides