fig4
From: Transformative strategies in photocatalyst design: merging computational methods and deep learning
Figure 4. Typical works of photocatalyst design by first-principle calculations. (A) LDHs/Ti3C2O2 designed by DFT calculation for photocatalytic reduction of CO2 to C2 organics[78]. Copyright 2022, Elsevier; (B) DFT predirected design of donor-acceptor structured g-C3N4 for efficient photocatalytic tetracycline abatement[79]. Copyright 2023, Wiley. DFT: Density functional theory; TDOS: total density of states; HOMO: highest occupied molecular orbital; LUMO: lowest unoccupied molecular orbital; PDOS: partial density of states; LDHs: layered double hydroxide.
