High-Throughput Computational Screening of Novel Two-Dimensional Covalent Organic Frameworks for Efficient
Li Sheng1,2, Weiyi Wang1,2, Jiajun Wang3
1Key Laboratory of Precision and Intelligent Chemistry, Department of Chemical Physics, Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Abstract:
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.
