| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials: Preparation, Properties, Modeling & Applications
|
| Presentation Title |
A New Experimentally Guided Computational Database for 2D Metal-organic Frameworks |
| Author(s) |
Zeyu Zhang, Dylan Valente, Yuliang Shi, Dil K Limbu, Farnaz A. Shakib |
| On-Site Speaker (Planned) |
Farnaz A. Shakib |
| Abstract Scope |
Metal-organic frameworks (MOFs) are nano-porous architectures with applications in gas storage and separation, catalysis, and water treatment. Electrically conductive two-dimensional (2D) MOFs, with their ideal architecture, promise unprecedented breakthroughs in producing high-performance and cost-effective batteries, semiconductors, and supercapacitors. Here, we facilitate research in this area by creating a comprehensive database of different classes of 2D MOFs which allows screening them for desired applications using different high-throughput screening techniques. To build our database, we first performed a thorough literature survey and summarized all reports, either experimental or theoretical, on electrically conductive 2D MOFs. We then developed an in-house structural creation software, coined structural creation python package, or SCP2. More than a thousand MOFs are created by SCP2 and optimized at DFT level. The optimized structures are classified based on their structural features, thermodynamic stability and electrical properties to provide guidelines for the right choice of a 2D MOF for designing purposes |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Electronic Materials, Modeling and Simulation |