| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Innovations in Energy Materials: Unveiling Future Possibilities of Computational Modelling and Atomically Controlled Experiments
|
| Presentation Title |
Understanding the role of surface hydrogens in the hydrogenolysis of plastic waste catalysed by ruthenium nanoparticles |
| Author(s) |
Martina Lessio |
| On-Site Speaker (Planned) |
Martina Lessio |
| Abstract Scope |
Catalytic hydrogenolysis on supported metal nanoparticles has recently emerged as a promising technique for converting polyolefin-based plastic waste into useful products under moderate conditions. However, more control over the product distribution is needed for this process to be employable at the industrial scale. Mechanistic insights are critical to achieve such control, with computational methods being the ideal tool to gain these insights. In this contribution, I will present our work on ruthenium-catalysed hydrogenolysis of polyolefin plastic waste. We use periodic density functional theory (DFT) to determine the surface coverage of atomic hydrogen under operating conditions for different facets of ruthenium. Another critical aspect investigated in this study is the plastic polymer cleavage mechanism. We present preliminary DFT results on the full reaction pathway for butane (as a proxy of polyethylene) cleavage on the most stable ruthenium facet and the effect of surface hydrogen on the energetics of each step. |
| Proceedings Inclusion? |
Planned: |