Shi Lei, Troisi Alessandro
Department of Chemistry, University of Liverpool, Liverpool L69 7ZD, U.K.
ACS Catal. 2025 Apr 10;15(9):6690-6701. doi: 10.1021/acscatal.5c01785. eCollection 2025 May 2.
Although there has been progress in designing organic photocatalysts, identifying and designing structurally distinct polymeric or molecular photocatalysts with high performance is still challenging. Using the properties of a set of well-known polymer photocatalysts, we performed a virtual screening of a large data set of around 50 000 organic semiconductors. In the initial stage, we looked for candidates with electronic properties similar to those of the best-performing photocatalysts. Next, we screened the data set using reactivity descriptors based on mechanisms derived from quantum chemical calculations for selected cases. We identified 33 candidates with high potential as photocatalysts for the hydrogen evolution reaction.
尽管在设计有机光催化剂方面已经取得了进展，但识别和设计具有高性能的结构独特的聚合物或分子光催化剂仍然具有挑战性。利用一组著名的聚合物光催化剂的特性，我们对大约50000种有机半导体的大数据集进行了虚拟筛选。在初始阶段，我们寻找具有与性能最佳的光催化剂相似电子性质的候选物。接下来，我们使用基于量子化学计算得出的机制的反应性描述符对数据集进行筛选，以用于选定的案例。我们确定了33种具有高潜力的候选物作为析氢反应的光催化剂。
