Metal–Organic Frameworks for H2S Removal: Identification of Optimal Adsorbents and Influence of H2S Molecular Models
Journal
The Journal of Physical Chemistry C
Journal Volume
129
Journal Issue
5
Start Page
2837
End Page
2850
ISSN
1932-7447
1932-7455
Date Issued
2025-02-06
Author(s)
I-Ting Sung
Abstract
Managing H2S emissions is essential, given their detrimental impacts on human health, the environment, and industry. Among various techniques, the adsorption process using metal-organic frameworks (MOFs) has garnered significant interest for their energy efficiency. In light of the vast assortment of MOFs, the necessity for efficient screening strategies to identify potential H2S adsorbents is self-evident. To this end, this study conducts a large-scale computational study to identify top-performing MOFs for H2S adsorption and provide insights into the design rules for these materials. The findings suggest that optimal MOFs feature relatively confined structures and higher maximum metal charges. Moreover, while molecular simulations have been proven effective, prediction uncertainties may be inevitably involved. Specifically, various molecular models have been developed to date for modeling H2S, each focusing on reproducing experimental properties such as the electrostatic potential (ESP) and/or vapor-liquid equilibrium (VLE). This study has also investigated the consistency of various H2S models in identifying optimal H2S adsorbents. While most models are found to rank MOFs similarly overall with a Spearman correlation exceeding 0.8, the rankings of top candidates can vary significantly. The results suggest that those fitted to both ESP and VLE are strongly recommended for more reliable discoveries, though it is still found that they may lead to distinct atomistic adsorption and diffusion behaviors. Overall, the insights garnered from this study may help steer future research endeavors toward experimental and computational developments of optimal adsorbents for H2S removal.
Subjects
Adsorbents
Metamorphic rocks
Molecular docking
Adsorption process
Computational studies
Electrostatic potentials
Energy
Human health
Large-scales
Metalorganic frameworks (MOFs)
S adsorptions
Screening strategy
Vapor + liquid equilibria
Metal-Organic Frameworks
Publisher
American Chemical Society (ACS)
Type
journal article