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 (R_H2) of candidate perovskites. Based on the strategy, 35 candidate perovskites with a high specific surface area (SSA) (>60 m² g^–1), a suitable bandgap (E_g) (1.4–2.6 eV), and a small crystallite size (CS) (<36 nm) are proposed. The predicted results of R_H2 of the candidates show they have high R_H2 (>6000 μmol h^–1 g^–1). The statistical analysis results reveal that a suitable E_g 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 R_H2 demonstrates that candidate perovskites with E_g 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 R_H2. Furthermore, these models have been developed for online prediction applications.

中文翻译：

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高性能钙钛矿氧化物光催化剂的多目标逐步设计策略辅助设计

快速发现高性能光催化剂是光催化研究领域的挑战之一。在这里，开发了一种多目标逐步设计策略，以加速具有增强光催化活性的潜在 ABO ₃型钙钛矿的设计。该策略包括模型构建、逐步筛选和候选钙钛矿产氢率 ( R _{H 2} ) 的预测。基于该策略，35 种具有高比表面积 (SSA) (>60 m ² g ^–1 )、合适带隙 ( E _g ) (1.4–2.6 eV) 和小晶粒尺寸 (CS) 的候选钙钛矿（ <36 nm) 建议。R _H的预测结果₂个候选者表明它们具有高R _{H 2} (>6000 μmol h ^–1 g ^–1 )。统计分析结果表明，当A位的主要元素为Bi、La和Pr，而B位的主要元素为Fe、Ti和Mn时，更容易获得合适的E _g。使用溶胶-凝胶、聚合物复合物、燃烧方法和较低的煅烧温度制备的钙钛矿优选具有较高的 SSA 和较小的 CS。目标特性和R _{H 2}之间的关系表明，候选钙钛矿的E _g在 1.9-2.4 eV 范围内，CS 在 20-32 nm 范围内，以及高 SSA（>50 m² g ^–1 ) 具有更高的R _{H 2}。此外，这些模型已开发用于在线预测应用程序。