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Molecules
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New Insights into Porous Materials in Adsorption and Catalysis
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New Insights into Porous Materials in Adsorption and Catalysis

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

Deadline for manuscript submissions: 30 June 2025 | Viewed by 3981

Special Issue Editors

Dr. Márcia G. Ventura

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Guest Editor
LAQV/REQUIMTE, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal
Interests: nanomaterials; polysaccharide-based materials; biomass conversion; biofuels; drug delivery; nutrition
Special Issues, Collections and Topics in MDPI journals
Dr. Ines Matos

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Guest Editor
LAQV/REQUIMTE, NOVA School of Science and Technology, NOVA University Lisbon, Lisbon, Portugal
Interests: heterogeneous catalysis; porous materials; porous carbons; biomass valorization; adsorption; nanomaterials; kinetic modeling; catalyst
Dr. Maria Bernardo

E-Mail Website
Guest Editor
LAQV/Requimte, NOVA School of Science and Technology, NOVA University Lisbon, Lisbon, Portugal
Interests: adsorbents; adsorption technology; water treatment; porous carbons; nanomaterials; emerging water pollutants; circular economy
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Porous materials have gained significant attention over the last few decades due to their versatile applications, ranging from adsorption and catalysis to drug loading for delivery purposes. New approaches and perspectives are continuously being explored to enhance their performance in these areas. Highly effective porous materials are required to improve features in catalysis and adsorption fields. Therefore, the imperative and challenging task has been to create and produce low-cost, highly efficient, and stable porous materials suitable for a broad range of practical applications on a large scale. The primary objective of this Special Issue of Molecules is to gather new approaches on research, development, and applications of porous materials for sustainable heterogeneous catalysis and environmental remediation.

Topics including (i) sustainable and new methods of increasing the active sites of porous catalysts and adsorbents; (ii) development of new catalytic routes in biomass valorisation for sustainable and scalable synthesis methods for porous materials; and (iii) design and synthesis of porous materials with specific pore sizes and structures to target the adsorption and catalysis of different molecules will be covered. Original findings and literature reviews that offer fundamental insights into the design and engineering of cost-effective, efficient, and stable porous materials for application in the proposed fields are particularly welcome.

Dr. Márcia G. Ventura
Dr. Ines Matos
Dr. Maria Bernardo
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

  • catalysis
  • adsorption
  • environmental remediation
  • water and air purification
  • soil remediation
  • gas storage/upgrade
  • carbon dioxide capture
  • biomass to biofuel conversion

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Published Papers (3 papers)

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Research

21 pages, 1462 KiB  
Article
Kinetic and Mechanistic Analysis of Phenol Adsorption on Activated Carbons from Kenaf
by Delia Omenat-Morán, Carlos J. Durán-Valle and Manuel A. Martínez-Cañas
Molecules 2024, 29(20), 4941; https://doi.org/10.3390/molecules29204941 - 18 Oct 2024
Viewed by 791
Abstract
Activated carbons were prepared from kenaf (Hibiscus cannabinus L.). Carbonization was carried out at 600 °C for 2 h, and activation was performed using air at 600 °C and using CO2 at 750 °C. The activated carbons obtained were treated with [...] Read more.
Activated carbons were prepared from kenaf (Hibiscus cannabinus L.). Carbonization was carried out at 600 °C for 2 h, and activation was performed using air at 600 °C and using CO2 at 750 °C. The activated carbons obtained were treated with HNO3 and H2SO4. The samples were characterized by their chemical and physical structure. The activated carbons obtained were mainly macroporous, and their structure underwent major changes with the activation method and acid treatment. Activated carbons were alkaline and acid-treated carbons were neutral. They were used for phenol adsorption and a kinetic and mechanistic study of adsorption was carried out. The fit to the pseudo-second order and Elovich models was predominant. The rate-limiting step of the process was determined to be diffusion within the pores, as the experimental data fit the Bangham model. DFT simulation showed that the preferred adsorption position involves π-π stacking and that oxidation enhances this interaction. Furthermore, the simulation showed that the interaction of phenol with oxygenated functional groups depends on the type of functional group. Full article
(This article belongs to the Special Issue New Insights into Porous Materials in Adsorption and Catalysis)
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31 pages, 7095 KiB  
Article
Evaluation of a Volume-Averaged Species Transport Model with Micro–Macro Coupling for Breakthrough Curve Prediction
by Parham Mobadersani, Naine Tarun Bharat and Krishna M. Pillai
Molecules 2024, 29(17), 4218; https://doi.org/10.3390/molecules29174218 - 5 Sep 2024
Viewed by 1111
Abstract
In porous water filters, the transport and entrapment of contaminants can be modeled as a classic mass transport problem, which employs the conventional convection–dispersion equation to predict the transport of species existing in trace amounts. Using the volume-averaging method (VAM), the upscaling has [...] Read more.
In porous water filters, the transport and entrapment of contaminants can be modeled as a classic mass transport problem, which employs the conventional convection–dispersion equation to predict the transport of species existing in trace amounts. Using the volume-averaging method (VAM), the upscaling has revealed two possible macroscopic equations for predicting contaminant concentrations in the filters. The first equation is the classical convection–dispersion equation, which incorporates a total dispersion tensor. The second equation involves an additional transport coefficient, identified as the adsorption-induced vector. In this study, the aforementioned equations were solved in 1D for column tests using 3D unit cells. The simulated breakthrough curves (BTCs), using the proposed micro–macro-coupling-based VAM model, are compared with the direct numerical simulation (DNS) results based on BCC-type unit cells arranged one-after-another in a daisy chain manner, as well as with three previously reported experimental works, in which the functionalized zeolite and zero-valent iron fillings were used as an adsorbent to remove phosphorous and arsenic from water, respectively. The disagreement of VAM BTC predictions with DNS and experimental results reveals the need for an alternative closure formulation in VAM. Detailed investigations reveal time constraint violations in all the three cases, suggesting this as the main cause of VAM’s failure. Full article
(This article belongs to the Special Issue New Insights into Porous Materials in Adsorption and Catalysis)
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14 pages, 1769 KiB  
Article
Hierarchical Y Zeolite-Based Catalysts for VGO Cracking: Impact of Carbonaceous Species on Catalyst Acidity and Specific Surface Area
by Jayson Fals, Juan Francisco Garcia-Valencia, Esneyder Puello-Polo, Fernando Tuler and Edgar Márquez
Molecules 2024, 29(13), 3085; https://doi.org/10.3390/molecules29133085 - 28 Jun 2024
Cited by 2 | Viewed by 1321
Abstract
The performance of catalysts prepared from hierarchical Y zeolites has been studied during the conversion of vacuum gas oil (VGO) into higher-value products. Two different catalysts have been studied: CatY.0.00 was obtained from the standard zeolite (Y-0.00-M: without alkaline treatment) and CatY.0.20 was [...] Read more.
The performance of catalysts prepared from hierarchical Y zeolites has been studied during the conversion of vacuum gas oil (VGO) into higher-value products. Two different catalysts have been studied: CatY.0.00 was obtained from the standard zeolite (Y-0.00-M: without alkaline treatment) and CatY.0.20 was prepared from the desilicated zeolite (Y-0-20-M: treated with 0.20 M NaOH). The cracking tests were carried out in a microactivity test (MAT) unit with a fixed-bed reactor at 550 °C in the 20–50 s reaction time range, with a catalyst mass of 3 g and a mass flow rate of VGO of 2.0 g/min. The products obtained were grouped according to their boiling point range in dry gas (DG), liquefied petroleum gas (LPG), naphtha, and coke. The results showed a greater conversion and selectivity to gasoline with the CatY.0.20 catalyst, along with improved quality (RON) of the C5–C12 cut. Conversely, the CatY.0.00 catalyst (obtained from the Y-0.00-M zeolite) showed greater selectivity to gases (DG and LPG), attributable to the electronic confinement effect within the microporous channels of the zeolite. The nature of coke has been studied using different analysis techniques and the impact on the catalysts by comparing the properties of the fresh and deactivated catalysts. The coke deposited on the catalyst surfaces was responsible for the loss of activity; however, the CatY.0.20 catalyst showed greater resistance to deactivation by coke, despite showing the highest selectivity. Given that the reaction occurs in the acid sites of the zeolite and not in the matrix, the increased degree of mesoporosity of the zeolite in the CatY.0.20 catalyst facilitated the outward diffusion of products from the zeolitic channels to the matrix, thereby preserving greater activity. Full article
(This article belongs to the Special Issue New Insights into Porous Materials in Adsorption and Catalysis)
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