{"title":"High-Throughput Screening of Molecule/Polymer Photocatalysts for the Hydrogen Evolution Reaction","authors":"Lei Shi, Alessandro Troisi","doi":"10.1021/acscatal.5c01785","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":9,"journal":{"name":"ACS Catalysis ","volume":"59 1","pages":""},"PeriodicalIF":13.1000,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Catalysis ","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acscatal.5c01785","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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.
期刊介绍：
ACS Catalysis is an esteemed journal that publishes original research in the fields of heterogeneous catalysis, molecular catalysis, and biocatalysis. It offers broad coverage across diverse areas such as life sciences, organometallics and synthesis, photochemistry and electrochemistry, drug discovery and synthesis, materials science, environmental protection, polymer discovery and synthesis, and energy and fuels.
The scope of the journal is to showcase innovative work in various aspects of catalysis. This includes new reactions and novel synthetic approaches utilizing known catalysts, the discovery or modification of new catalysts, elucidation of catalytic mechanisms through cutting-edge investigations, practical enhancements of existing processes, as well as conceptual advances in the field. Contributions to ACS Catalysis can encompass both experimental and theoretical research focused on catalytic molecules, macromolecules, and materials that exhibit catalytic turnover.
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