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Modeling Adsorption Properties of Molecular and Nanostructured Systems for Environmental Applications

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: closed (30 June 2023) | Viewed by 6503

Special Issue Editors

Dr. Sanja J. Armakovic

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Guest Editor
Department of Chemistry, Biochemistry and Environmental Protection, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 3, 21000 Novi Sad, Serbia
Interests: pharmacologically active compounds; advanced oxidation processes; multivariate data analysis; molecular modeling
Special Issues, Collections and Topics in MDPI journals
Dr. Stevan Armaković

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Guest Editor
1. Department of Physics, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 4, 21000 Novi Sad, Serbia
2. President of the Association for the International Development of Academic and Scientific Collaboration—AIDASCO, 21000 Novi Sad, Serbia
Interests: computational materials and molecular modeling; computational physics and chemistry; molecular dynamics; molecular docking
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Understanding how adsorption properties towards common pollutants can be improved offers the possibility of solving emerging ecological problems. In terms of aspects of renewable energy, it is also imperative to find materials with superior adsorption properties towards molecular hydrogen. Various molecular and nanostructured systems have been proposed for the efficient adsorption of pollutants and hydrogen, but the quest for perfect adsorbing materials remains open. Ab initio and density functional theory (DFT) calculations, molecular dynamics (MD) simulations and other approaches are indispensable computational tools in the area of adsorption research. A perfect adsorbing material should allow both adsorption and desorption under mild conditions to allow further technical processing of adsorbed molecules, while the adsorber can be recycled several times. This imposes several research challenges, such as appropriate interval of binding energies, specific adsorption mechanisms, high adsorbing capacity, etc.

Dr. Sanja J. Armakovic
Dr. Stevan Armaković
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • nanotubes
  • fullerenes
  • buckybowls
  • 2D structures
  • ionic liquids
  • metal oxide catalysts
  • sensor properties for polluting molecules
  • self-assembled monolayers

Published Papers (3 papers)

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Research

23 pages, 29447 KiB  
Article
The Enhancement of CO2 and CH4 Capture on Activated Carbon with Different Degrees of Burn-Off and Surface Chemistry
by Supawan Inthawong, Atichat Wongkoblap, Worapot Intomya and Chaiyot Tangsathitkulchai
Molecules 2023, 28(14), 5433; https://doi.org/10.3390/molecules28145433 - 15 Jul 2023
Cited by 4 | Viewed by 1275
Abstract
Activated carbon derived from longan seeds in our laboratory and commercial activated carbon are used to investigate the adsorption of methane (CH4) and carbon dioxide (CO2). The adsorption capacity for activated carbon from longan seeds is greater than commercial [...] Read more.
Activated carbon derived from longan seeds in our laboratory and commercial activated carbon are used to investigate the adsorption of methane (CH4) and carbon dioxide (CO2). The adsorption capacity for activated carbon from longan seeds is greater than commercial activated carbon due to the greater BET area and micropore volume. Increasing the degree of burn-off can enhance the adsorption of CO2 at 273 K from 4 mmol/g to 4.2 and 4.8 mmol/g at 1000 mbar without burn-off, to 19 and 26% with burn-off, respectively. This is because an increase in the degree of burn-off increases the surface chemistry or concentration of functional groups. In the investigation of the effect of the hydroxyl group on the adsorption of CO2 and CH4 at 273 K, it is found that the maximum adsorption capacity of CO2 at 5000 mbar is about 6.4 and 8 mmol/g for cases without and with hydroxyl groups contained on the carbon surfaces. The opposite behavior can be observed in the case of methane, this is due to the stronger electrostatic interaction between the hydroxyl group and carbon dioxide. The simulation results obtained from a Monte Carlo simulation method can be used to support the mechanism in this investigation. Iron oxide is added on carbon surfaces with different concentrations to reveal the effects of ferric compounds on the adsorption of CO2. Iron at a concentration of about 1% on the surface can improve the adsorption capacity. However, excessive amounts of iron led to a limited adsorption capacity. The simulation result shows similar findings to the experimental data. The findings of this study will contribute to the progress of gas separation technologies, paving the way for long-term solutions to climate change and greenhouse gas emissions. Full article
(This article belongs to the Special Issue Modeling Adsorption Properties of Molecular and Nanostructured Systems for Environmental Applications)
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18 pages, 5541 KiB  
Article
Photocatalytic Activity of the V2O5 Catalyst toward Selected Pharmaceuticals and Their Mixture: Influence of the Molecular Structure on the Efficiency of the Process
by Sanja J. Armaković, Aleksandra Jovanoski Kostić, Andrijana Bilić, Maria M. Savanović, Nataša Tomić, Aleksandar Kremenović, Maja Šćepanović, Mirjana Grujić-Brojčin, Jovana Ćirković and Stevan Armaković
Molecules 2023, 28(2), 655; https://doi.org/10.3390/molecules28020655 - 9 Jan 2023
Cited by 4 | Viewed by 2032
Abstract
Due to the inability of conventional wastewater treatment procedures to remove organic pharmaceutical pollutants, active pharmaceutical components remain in wastewater and even reach tap water. In terms of pharmaceutical pollutants, the scientific community focuses on β-blockers due to their extensive (over)usage and moderately [...] Read more.
Due to the inability of conventional wastewater treatment procedures to remove organic pharmaceutical pollutants, active pharmaceutical components remain in wastewater and even reach tap water. In terms of pharmaceutical pollutants, the scientific community focuses on β-blockers due to their extensive (over)usage and moderately high solubility. In this study, the photocatalytic activity of V2O5 was investigated through the degradation of nadolol (NAD), pindolol (PIN), metoprolol (MET), and their mixture under ultraviolet (UV) irradiation in water. For the preparation of V2O5, facile hydrothermal synthesis was used. The structural, morphological, and surface properties and purity of synthesized V2O5 powder were investigated by scanning electron microscopy (SEM), X-ray, and Raman spectroscopy. SEM micrographs showed hexagonal-shaped platelets with well-defined morphology of materials with diameters in the range of 10–65 µm and thickness of around a few microns. X-ray diffraction identified only one crystalline phase in the sample. The Raman scattering measurements taken on the catalyst confirmed the result of XRPD. Degradation kinetics were monitored by ultra-fast liquid chromatography with diode array detection. The results showed that in individual solutions, photocatalytic degradation of MET and NAD was relatively insignificant (<10%). However, in the PIN case, the degradation was significant (64%). In the mixture, the photodegradation efficiency of MET and NAD slightly increased (15% and 13%). Conversely, it reduced the PIN to the still satisfactory value of 40%. Computational analysis based on molecular and periodic density functional theory calculations was used to complement our experimental findings. Calculations of the average local ionization energy indicate that the PIN is the most reactive of all three considered molecules in terms of removing an electron from it. Full article
(This article belongs to the Special Issue Modeling Adsorption Properties of Molecular and Nanostructured Systems for Environmental Applications)
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17 pages, 4600 KiB  
Article
Zeolites as Adsorbents and Photocatalysts for Removal of Dyes from the Aqueous Environment
by Marina Rakanović, Andrijana Vukojević, Maria M. Savanović, Stevan Armaković, Svetlana Pelemiš, Fatima Živić, Slavica Sladojević and Sanja J. Armaković
Molecules 2022, 27(19), 6582; https://doi.org/10.3390/molecules27196582 - 4 Oct 2022
Cited by 19 | Viewed by 2363
Abstract
This study investigated the potential of zeolites (NH4BETA, NH4ZSM-5, and NaY) to remove two frequently used dyes, methylene blue (MB) and rhodamine B (RB), from an aqueous environment. The removal of dyes with zeolites was performed via two mechanisms: [...] Read more.
This study investigated the potential of zeolites (NH4BETA, NH4ZSM-5, and NaY) to remove two frequently used dyes, methylene blue (MB) and rhodamine B (RB), from an aqueous environment. The removal of dyes with zeolites was performed via two mechanisms: adsorption and photocatalysis. Removal of dyes through adsorption was achieved by studying the Freundlich adsorption isotherms, while photocatalytic removal of dyes was performed under UV irradiation. In both cases, the removal experiments were conducted for 180 min at two temperatures (283 K and 293 K), and dye concentrations were determined spectrophotometrically. Additionally, after photodegradation, mineralization was analyzed as chemical oxygen demand. A computational analysis of the structures of MB and RB was performed to gain a deeper understanding of the obtained results. The computational analysis encompassed density functional theory (DFT) calculations and analysis of two quantum-molecular descriptors addressing the local reactivity of molecules. Experimental results have indicated that the considered zeolites effectively remove both dyes through both mechanisms, especially NH4BETA and NH4ZSM-5, due to the presence of active acidic centers on the outer and inner surfaces of the zeolite. The lowest efficiency of dye removal was achieved in the presence of NaY zeolite, which has a lower SiO2/Al2O3 ratio. A more efficient reduction was completed for RB dye, which agrees with the computationally obtained information about reactivity. Full article
(This article belongs to the Special Issue Modeling Adsorption Properties of Molecular and Nanostructured Systems for Environmental Applications)
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