| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advanced Materials for Energy Conversion and Storage 2024
|
| Presentation Title |
Charting the Electronic States of Intermetallic Catalysts |
| Author(s) |
Zhengda He, Bin Ouyang |
| On-Site Speaker (Planned) |
Zhengda He |
| Abstract Scope |
The electronic-structure-based descriptor such as d-band center has been widely used for rationalizing catalytic performance. However, the overlooked fact is that people have limited knowledge of the usable design space of catalysts for selected reactions. In this work, we focus on intermetallic compounds since they have emerged as versatile catalysts for a wide range of chemical reactions, yet the electronic structure of their active surfaces in the vast design space are largely unexplored. With the aid of high-throughput density functional theory calculations, we enumerated all possible low-index surfaces from the reported intermetallic compounds from ICSD and Materials Project Database. The high-throughput screening yields a computational database with over 10,000 surfaces. Based on such dataset, we are able to categorize the electronic structure depending on the composition and surface structures. The findings of this work will enrich our understanding of the design space for potential intermetallic catalysts. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Energy Conversion and Storage |