2025 AIChE Annual Meeting

(567a) Molecular Simulation Study on Kinetics of CO2 Adsorption in Mg-MOF Decorated with Amine Groups

Authors

Scott Bobbitt - Presenter, Sandia National Laboratories
Jon Vogel, Sandia National Laboratories
Jacob A. Harvey, Sandia National Laboratories
David Montes da oca Zapiain, Sandia National Laboratories
Nickolas Gantzler, Oregon State University
Jonathan Owens, GE Vernova
Xiaolei Shi, GE Vernova
Bojun Feng, GE Vernova
Recent research has revealed the exciting potential of Mg-based MOFs decorated with amine functional groups for CO2 capture applications.[1-3] In these materials, the CO2 molecule chemisorbs to the Mg and amine, creating a strong and highly selective binding. Furthermore, experiments have shown the presence of water can—unintuitively—enhance CO2 adsorption in these materials.

Much of the literature on CO2 capture focuses on adsorption capacity, but there are many other factors that determine the utility of a sorbent. 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.

In this work we have used a combination of molecular dynamics and density functional theory to study CO2 adsorption in the MOF Mg(dobpdc) with four 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.

SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525

  1. Siegelman, R. L. et al. J. Am. Chem. Soc. 2019, 141, 33, 13171–13186
  2. Zhu, Z. et al. J. Am. Chem. Soc. 2023, 145, 31, 17151–17163
  3. JR Owens, B Feng, J Liu, D Moore - arXiv preprint arXiv:2502.00267, 2025