Single-atom catalysts (SACs) with atomically dispersed metals have emerged as a new class of heterogeneous catalysts and have attracted considerable interest because they offer 100% metal atom utilization and show excellent catalytic behavior compared with traditionally supported nano-particles. However, it is challenging to explore the active sites and catalytic mechanisms of SACs through common characterization methods due to the isolated single atoms. Therefore, employing theoretical calculations to determine the nature of SACs’ active sites and the reaction mechanisms is particularly meaningful. This paper describes the nature of SACs by summarizing the diverse applications and properties of SACs, which starts from computational simulation on a couple of important applications of SACs. Then the distinctive and fundamental properties of SACs are discussed. At last, the challenges and future perspectives of computational calculations for SACs are outlined.

中文翻译：

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对单原子催化剂的理论见解。

具有原子分散金属的单原子催化剂（SAC）已作为一类新的非均相催化剂出现，并引起了相当大的兴趣，因为与传统负载的纳米粒子相比，它们提供了100％的金属原子利用率并显示出出色的催化性能。然而，由于分离出的单个原子，通过常见的表征方法来探索SAC的活性位点和催化机理具有挑战性。因此，采用理论计算确定SAC活性位点的性质和反应机理特别有意义。本文通过概述SAC的各种应用和特性来描述SAC的性质，它从对SAC的两个重要应用的计算仿真开始。然后讨论了SAC的独特和基本特性。最后，概述了SAC的计算计算的挑战和未来前景。