Designing efficient single-atomic catalysts for bifunctional oxygen electrocatalysis via a general two-step strategy
| Autor: | Xiang Kan, Yong Zhao, Li-Yong Gan, Shu-Long Li, Jing Fan |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Two step Rational design Oxygen evolution General Physics and Astronomy chemistry.chemical_element 02 engineering and technology Surfaces and Interfaces General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Electrocatalyst 01 natural sciences Oxygen Combinatorial chemistry 0104 chemical sciences Surfaces Coatings and Films Catalysis chemistry.chemical_compound chemistry Oxygen reduction reaction 0210 nano-technology Bifunctional |
| Zdroj: | Applied Surface Science. 556:149779 |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2021.149779 |
| Popis: | The rational design of efficient electrocatalysts based on comprehensive mechanistic insights is crucial to widespread penetration of future sustainable and eco-friendly energy technologies. Herein, via systematic first-principles calculations, we propose a general two-step strategy for developing highly active single-atom catalyst (SACs) supported on a prototypical substrate (g-C3N4) for bifunctional oxygen reduction reaction (ORR) and oxygen evolution reaction (OER). Our results show that the intrinsic activity can be properly evaluated by a robust screening rule, and, particularly, the descriptor can be readily calculated by a few handy and basic properties. According to the knowledge, we propose an effective approach (i.e., creating an N vacancy in the cavity of g-C3N4) that enables further activity improvement. Specifically, the predicted ORR/OER activity on Ag and Rh based SACs are comparable or even outperforms that of respective benchmark catalysts. This study not only provides several promising candidates for bifunctional ORR/OER, but also directs a new avenue for rational design of high-performance catalysts. |
| Databáze: | OpenAIRE |
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