IF 11.3
1区 化学
Q1 CHEMISTRY, PHYSICAL
引用次数: 0
摘要
尽管在设计有机光催化剂方面取得了进展，但识别和设计结构独特、性能优异的聚合物或分子光催化剂仍具有挑战性。利用一组知名聚合物光催化剂的特性，我们对包含约 50,000 种有机半导体的大型数据集进行了虚拟筛选。在初始阶段，我们寻找电子特性与性能最佳的光催化剂相似的候选物质。接下来，我们使用基于量子化学计算得出的反应机制的反应性描述符对数据集进行筛选。我们确定了 33 种在氢进化反应中具有高潜力的候选光催化剂。本文章由计算机程序翻译，如有差异，请以英文原文为准。
High-Throughput Screening of Molecule/Polymer Photocatalysts for the Hydrogen Evolution Reaction
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.
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来源期刊
ACS Catalysis
CHEMISTRY, PHYSICAL-
CiteScore
20.80
自引率
6.20%
发文量
1253
审稿时长
1.5 months
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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