Photocatalytic DFT descriptors Firstly, we determine DFT-based descriptors of the photocatalytic steps considering a strategy that enables us to obtain satisfactory yet costeffective results for a screening study. In this work, the selected descriptors are the following: 1) energy-based descriptors, i.e. band gap and band-edge alignment to the redox reactions to assess visible-light absorption and thermodynamics, respectively, 2) a charge separation descriptor, and 3) a charge-carrier mobility descriptor to assess the performance of the material.