(199g) Modeling of Adsorption in Pristine and Defective Metal Organic Framework Materials
AIChE Annual Meeting
Monday, November 16, 2020 - 9:30am to 9:45am
Molecular-level modeling of adsorption and diffusion in MOFs almost always relies on models of MOFs that are defect-free (pristine). However, all real MOFs have defects, which affect adsorption by changing the types of pores within the MOFs. A fundamental understanding of how defects impact adsorption is important for identifying the limits of the performance of real material, developing improved design rules for new improved materials, and predicting and maximizing utilization of the material.
In this study, we focus on the study of how adsorption correlates with the number and types of defects. We initially consider UiO-66 with different levels of missing linker defects. The structures of the generated defective MOFs were optimized using periodic density functional theory with the CP2K simulation package. Adsorption isotherms were generated by carrying out grand canonical Monte Carlo (GCMC) simulations in Raspa. We investigated the effect of different adsorbate-adsorbent charge schemes by comparing isotherms with no framework charges and atomic charges calculated using DDEC6 and EQEQ methods. Different potentials for adsorbate were also tested for more accurate modelings.