دورية أكاديمية
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Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory.

التفاصيل البيبلوغرافية
العنوان: Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory.
المؤلفون: Pourroustaei-Ardakani F; Department of Chemistry, Faculty of Sciences, Yazd University, Yazd, Iran., Mohammadi-Manesh H; Department of Chemistry, Faculty of Sciences, Yazd University, Yazd, Iran. Electronic address: mohammadimanesh@yazd.ac.ir., Hashemifar SJ; Department of Physics, Isfahan University of Technology, Isfahan, Iran.
المصدر: Journal of molecular graphics & modelling [J Mol Graph Model] 2024 Jul; Vol. 130, pp. 108765. Date of Electronic Publication: 2024 Apr 05.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Elsevier Science, Inc Country of Publication: United States NLM ID: 9716237 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1873-4243 (Electronic) Linking ISSN: 10933263 NLM ISO Abbreviation: J Mol Graph Model Subsets: MEDLINE
أسماء مطبوعة: Original Publication: New York, NY : Elsevier Science, Inc., c1997-
مواضيع طبية MeSH: Zeolites*/chemistry , Hydrogen Sulfide*/chemistry , Density Functional Theory* , Water*/chemistry, Adsorption ; Hydrogen Bonding ; Models, Molecular ; Lithium/chemistry ; Porosity
مستخلص: H 2 S is a highly toxic, flammable gas that poses risks to health, the environment, and industrial infrastructure. Zeolites, with their high porosity, offer a promising solution for its removal. This study employs density functional theory (DFT) to investigate the adsorption behavior of H 2 S within the Li-ABW zeolite framework, focusing on the synergistic effect of co-adsorbed water molecules. Six distinct systems were modeled: empty Li-ABW zeolite, half and full filled Li-ABW with H 2 O or H 2 S molecules, and equally filled zeolite with H 2 S and H 2 O molecules. Detailed analysis of geometric, energetic, and electronic properties reveals that the presence of water significantly enhances H 2 S adsorption in Li-ABW. Increased bond lengths between H 2 S and the zeolite framework suggest possible dissociative adsorption, while weakened H 2 S-zeolite interaction compared to H 2 O-zeolite interaction indicates facile H 2 S desorption. Furthermore, charge transfer analysis and HOMO/LUMO plots highlight stronger interactions and a more balanced electron distribution in the co-adsorbed system. Interestingly, the presence of water minimizes structural deformations of the zeolite framework while facilitating the formation of additional hydrogen bonds, potentially further promoting H 2 S desorption through water extraction. These findings demonstrate that Li-ABW zeolite, particularly in conjunction with water molecules, exhibits remarkable potential for efficient and selective H 2 S adsorption, offering promising avenues for practical applications in gas sweetening and industrial gas purification. In order to realize this potential, further investigation into the effects of solvents and cation exchange is necessary, which are outlined for future research.
Competing Interests: Declaration of competing interest The authors declare that no funds, grants, or other support were received for conducting the research presented in this manuscript. Additionally, all authors declare that they have no relevant financial or non-financial interests to disclose that could be perceived as potential conflicts of interest with the publication of this research.
(Copyright © 2024 Elsevier Inc. All rights reserved.)
فهرسة مساهمة: Keywords: Adsorption; Density functional theory; Hydrogen sulfide; Li-ABW zeolite
المشرفين على المادة: 1318-02-1 (Zeolites)
YY9FVM7NSN (Hydrogen Sulfide)
059QF0KO0R (Water)
9FN79X2M3F (Lithium)
تواريخ الأحداث: Date Created: 20240414 Date Completed: 20240529 Latest Revision: 20240529
رمز التحديث: 20240530
DOI: 10.1016/j.jmgm.2024.108765
PMID: 38615471
قاعدة البيانات: MEDLINE
الوصف
تدمد:1873-4243
DOI:10.1016/j.jmgm.2024.108765