About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
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Materials Processing Fundamentals: Towards Sustainable Process Modeling, Design, and Operation
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| Presentation Title |
Molecular Simulation Study on Kinetics of CO2 Adsorption in Mg-MOF Decorated With Amine Groups |
| Author(s) |
Scott Bobbitt, Jon Vogel, Jacob Harvey, Nickolas Gantzler, David Montes da Oca Zapiain, Jonathan R. Owens, Bojun Feng, Xiaolei Shi |
| On-Site Speaker (Planned) |
Scott Bobbitt |
| Abstract Scope |
Recent research revealed great potential of Mg-based MOFs decorated with amines for CO2 capture.[1-2] In these materials, CO2 chemisorbs to both Mg and amine, creating a strong, highly selective binding. Furthermore, experiments have shown the presence of water can—unintuitively—enhance CO2 adsorption. Here we will focus on reaction kinetics and transport of CO2 in the MOFs. These are important factors for deciding the techno-economic viability of any CO2 capture process, namely balancing capacity, speed, and selectivity. We used a combination of molecular dynamics and density functional theory to study CO2 adsorption in Mg2(dobpdc) with different amine functional groups. We will discuss differences in CO2 reactivity and transport between these amines, and the impact of humidity on the CO2 capture process. |
| Proceedings Inclusion? |
Planned: |