Design of Single Atom Catalysts

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.

Graphical Abstract

KEYWORDS:

• Single-atom catalysts
• DFT calculations
• computational design
• energy descriptors
• structure descriptors
• machine-learning

Acknowledgments

This work is supported by the National Natural Science Foundation of China (Grant Nos. 21822801 and 22078005), China Postdoctoral Science Foundation (2019TQ0021) and the Fundamental Research Funds for the Central Universities (XK1802-1 and XK180301).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [22078005].