Multiobjective Stepwise Design Strategy-Assisted Design of High-Performance Perovskite Oxide Photocatalysts
Qiuling Tao, Dongping Chang, Tian Lu, Long Li, Huimin Chen, Xue Yang, Xiujuan Liu, Minjie Li, Wencong Lu
Abstract
The rapid discovery of high-performance photocatalysts is one of the challenges in the field of photocatalysis research. Here, a multiobjective stepwise design strategy is developed to accelerate the design of potential ABO3-type perovskites with enhanced photocatalytic activity. The strategy includes model building, stepwise screening, and prediction of the hydrogen production rate (RH2) of candidate perovskites. Based on the strategy, 35 candidate perovskites with a high specific surface area (SSA) (>60 m2 g–1), a suitable bandgap (Eg) (1.4–2.6 eV), and a small crystallite size (CS) (<36 nm) are proposed. The predicted results of RH2 of the candidates show they have high RH2 (>6000 μmol h–1 g–1). The statistical analysis results reveal that a suitable Eg is more likely to acquire when the main elements at the A site are Bi, La, and Pr, and those at the B site are Fe, Ti, and Mn. The perovskites prepared using the sol–gel, polymer complex, combustion method, and lower calcination temperature preferably have a higher SSA and a smaller CS. The relationship between target properties and RH2 demonstrates that candidate perovskites with Eg in the range of 1.9–2.4 eV, CS in the range of 20–32 nm, and a high SSA (>50 m2 g–1) have a higher RH2. Furthermore, these models have been developed for online prediction applications.