Carbon-based single atom catalyst: Synthesis, characterization, DFT calculations

Carbon-based single-atom catalysts (SACs) with atomic sizes of active sites have become the promising candidates for a variety of catalytic systems because of their high atom utilization, and unique electronic structures. Different types of single-atom sites can be fabricated via multiple preparation strategies, which would demonstrate distinct different coordination configurations and electronic features, and ultimately affected the structure-catalysis relationship of SACs in targeted reactions. As a result, it is necessary to identify the active sites of SACs and understand the structure-catalysis relationship of SACs at the atomic scale. In this review, a variety of preparation strategies of carbon-based SACs were documented. Then, the recent development on versatile characterization techniques and computational achievements were summarized regarding in understanding the electronic and geometric characteristics of carbon-based SACs. Finally, major challenges and development directions concerning single-atom sites identification and advanced tools development are discussed to shed light on future research of carbon-based SACs. (C) 2021 Published by Elsevier B.V. on behalf of Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences.

Automated summary

This review discusses the preparation strategies of carbon-based single-atom catalysts (SACs), summarizes the recent advancements in characterization techniques and computational achievements for understanding the electronic and geometric characteristics of carbon-based SACs, and discusses the challenges and future directions in single-atom site identification and advanced tool development.