Multifunctional Electrocatalysis on Single-Site Metal Catalysts: A Computational Perspective
Open Access
- 27 September 2021
- Vol. 11 (10), 1165
- https://doi.org/10.3390/catal11101165
Abstract
Multifunctional electrocatalysts are vastly sought for their applications in water splitting electrolyzers, metal-air batteries, and regenerative fuel cells because of their ability to catalyze multiple reactions such as hydrogen evolution, oxygen evolution, and oxygen reduction reactions. More specifically, the application of single-atom electrocatalyst in multifunctional catalysis is a promising approach to ensure good atomic efficiency, tunability and additionally benefits simple theoretical treatment. In this review, we provide insights into the variety of single-site metal catalysts and their identification. We also summarize the recent advancements in computational modeling of multifunctional electrocatalysis on single-site catalysts. Furthermore, we explain each modeling step with open-source-based working examples of a standard computational approach.Keywords
Funding Information
- Estonian Research Council (PSG250)
- European Union (TK141)
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