The pursuit of efficient photocatalysts toward photocatalytic water splitting has attracted wide attention. However, the low efficiency of photocatalytic reactions due to the rapid electron–hole recombination and the time-consuming searching process hinder the development of high-performance photocatalysts. Here, we proposed a data-driven screening procedure for covalent organic frameworks (COFs) as overall solar water-splitting photocatalysts. Based on a COF database through assembling different Cores and Linkers, three COFs are predicted to be efficient photocatalysts for overall solar water splitting after high-throughput computational screening. We found that the photogenerated electrons and holes are well separated on single COF photocatalysts without material engineering, and both hydrogen and oxygen evolution reactions can occur spontaneously on the three screened COFs under visible light radiation. This kind of novel COF screened by a data-driven screening procedure offers new perspectives for advancing efficient photocatalysts.

中文翻译：

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用于高效光催化整体水分解的新型二维共价有机框架的高通量计算筛选

对光催化水分解的高效光催化剂的追求引起了广泛的关注。然而，由于快速的电子-空穴复合和耗时的搜索过程导致光催化反应效率低下，阻碍了高性能光催化剂的发展。在这里，我们提出了一种数据驱动的共价有机框架（COF）筛选程序作为整体太阳能水分解光催化剂。基于通过组装不同核心和连接体的COF数据库，经过高通量计算筛选，三种COF预计将成为用于整体太阳能水分解的高效光催化剂。我们发现，无需材料工程，光生电子和空穴在单个COF光催化剂上就可以很好地分离，并且在可见光辐射下，三个屏蔽的COF上可以自发发生析氢和析氧反应。这种通过数据驱动的筛选程序筛选出的新型COF为推进高效光催化剂提供了新的视角。