| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Functional Nanomaterials 2024
|
| Presentation Title |
2D Materials-based Atomic Catalysts towards Electrochemical Nitrogen Fixation |
| Author(s) |
Chandra Veer Singh, Xue Yao, Zhi Wen Chen |
| On-Site Speaker (Planned) |
Chandra Veer Singh |
| Abstract Scope |
Sustainable agriculture requires fossil free ammonia production. For this we need to develop catalysts that enable nitrogen fixation electrochemically using renewable energy. Atomic catalysts, including single, double and triple-atom catalysts (SACs, DACs, TACs) are attractive candidates due to the high atomic efficiency and high performance, and 2D materials are ideal substrates due to their ultrahigh surface/volume ratio and density of active sites. Herein, we utilize high-throughput DFT computations and machine learning approaches to propose novel catalysts for N2 fixation. We constructed 126 SACs on nine 2D substrates and delineate a novel bidirectional activation mechanism. We also present a strategy to regulate work-function to tailor the activity of TMD-based DACs. Furthermore, we illustrate 2D heterostructure-based TACs with high activity along with high loading of active sites. We believe that these works could provide valuable guidance to extend the application of 2D materials in atomic catalysis and enable fossil free ammonia production. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Energy Conversion and Storage, Computational Materials Science & Engineering, Nanotechnology |