ABSTRACT

Over the past decade, computational modeling based on density functional theory (DFT) calculations provides a deep insight into the catalytic mechanism of single-atom catalysts (SACs) and paves way for high-throughput screening of promising SACs. This review summarizes computational methods for the analysis of the electronic structures and catalytic performance of SACs, as well as introduces the utilization of descriptors for the computational design of SACs. We expect that future advances in computational methods will surely help to identify highly effective SACs for a wide variety of reactions.

中文翻译：

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单原子催化剂的设计

摘要

在过去的十年中，基于密度泛函理论（DFT）计算的计算模型为单原子催化剂（SAC）的催化机理提供了深刻的见识，并为有希望的SAC的高通量筛选铺平了道路。这篇综述总结了用于分析SAC的电子结构和催化性能的计算方法，并介绍了描述符在SAC的计算设计中的利用。我们希望计算方法的未来发展必将有助于确定针对各种反应的高效SAC。