A computational study of adsorptive desulfurization in metal organic frameworks

Author

Kyle Concha, New Jersey Institute of TechnologyFollow

Document Type

Thesis

Date of Award

5-31-2023

Degree Name

Master of Science in Chemistry - (M.S.)

Department

Chemistry and Environmental Science

First Advisor

Shakib, Farnaz A.

Second Advisor

Eberhart, Michael Scott

Third Advisor

Champagne, Pier Alexandre

Abstract

Fossil fuel usage has been related to several concerns about the environment and human health. One of these concerns is related to fuels containing Organic Sulfur Compounds (OSCs) which upon burning produce hazardous compounds such as SO₂ which contributes to acid rain and affects respiratory health. Removal of these OSCs is an important field of study as it can prevent the production of SO_x compounds. One technique to remove OSCs is Adsorptive Desulfurization (ADS) in which Metal Organic Frameworks (MOFs) are potential candidates to be used as adsorbents. Two archetypal MOFs, HKUST-1 and Cu₃HHTP₂, are studied here for the application in ADS utilizing Molecular Dynamics (MD) simulations with DL_POLY Quantum software package. The BTW force field was modified for reliable simulation of HKUST-1 and a custom-made force field is used for Cu₃HHTP₂ while focusing on methyl mercaptan as an example of an OSC for ADS. The overall results shows a direct relationship between the concentration of methyl mercaptan and the probability of adsorption. However, neither of the two MOFs are appropriate for ADS of methyl mercaptan at low concentrations which could relate to methyl mercaptan's preference to fill the voids within the pores first before interacting with the MOFs. At high concentrations, HKUST-1 becomes a favorite adsorbent due to the interaction between sulfur atom of the adsorbate and open metal sites of the adsorbent.

Recommended Citation

Concha, Kyle, "A computational study of adsorptive desulfurization in metal organic frameworks" (2023). Theses. 2487.
https://digitalcommons.njit.edu/theses/2487