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Adsorption Materials and Adsorption Behavior 2.0

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 10240

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College of Material Science and Chemical Engineering, Harbin Engineering University, Harbin 150001, China
Interests: electrochemical capacitors; cobaltous sulfide; electrode materials
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Dear Colleagues,

Adsorption is the adhesion of gases, vapors, or solutes in solutions to the surface of solid or liquid substances, and can be categorized as physical or chemical based on the nature of the binding force between the adsorbate and the adsorbent. The driving force of physical adsorption is intermolecular force, while that of chemical adsorption is the chemical bonds between the adsorbate and the adsorbent. Physical and chemical adsorption are not isolated, but often occur together.

Adsorption has been widely used in applications such as the removal of heavy metal ions from water, the recovery and extraction of various resources, and the removal of toxic and harmful gases. The key to the application of adsorption technology is the selection and design of adsorption materials; common examples of these include carbon materials, metal–organic frameworks, polymer materials, gels, metals, and nonmetallic compounds. The adsorption behavior of materials can be affected by many factors pertaining to the adsorbate and the chemical properties of the adsorbents. The study of adsorption mechanisms is also crucial to improving adsorption efficiency.

We are pleased to invite authors to contribute original articles or reviews to this Special Issue, which aims to present studies on the microstructural design of adsorption materials, molecular behavior on the surfaces of the materials, and the related adsorption mechanisms.

Prof. Dr. Jun Wang
Guest Editor

Manuscript Submission Information

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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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

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Keywords

  • adsorption
  • adsorption materials
  • adsorption behavior
  • adsorption mechanisms
  • adsorption thermodynamics and kinetics
  • resource extraction
  • pollutant removal
  • separation

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Published Papers (8 papers)

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Research

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15 pages, 5583 KiB  
Article
Molecular Simulation of SO2 Separation and Storage Using a Cryptophane-Based Porous Liquid
by Pablo Collado, Manuel M. Piñeiro and Martín Pérez-Rodríguez
Int. J. Mol. Sci. 2024, 25(5), 2718; https://doi.org/10.3390/ijms25052718 - 27 Feb 2024
Viewed by 391
Abstract
A theoretical molecular simulation study of the encapsulation of gaseous SO2 at different temperature conditions in a type II porous liquid is presented here. The system is composed of cage cryptophane-111 molecules that are dispersed in dichloromethane, and it is described using [...] Read more.
A theoretical molecular simulation study of the encapsulation of gaseous SO2 at different temperature conditions in a type II porous liquid is presented here. The system is composed of cage cryptophane-111 molecules that are dispersed in dichloromethane, and it is described using an atomistic modelling of molecular dynamics. Gaseous SO2 tended to almost fully occupy cryptophane-111 cavities throughout the simulation. Calculations were performed at 300 K and 283 K, and some insights into the different adsorption found in each case were obtained. Simulations with different system sizes were also studied. An experimental-like approach was also employed by inserting a SO2 bubble in the simulation box. Finally, an evaluation of the radial distribution function of cryptophane-111 and gaseous SO2 was also performed. From the results obtained, the feasibility of a renewable separation and storage method for SO2 using porous liquids is mentioned. Full article
(This article belongs to the Special Issue Adsorption Materials and Adsorption Behavior 2.0)
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17 pages, 9890 KiB  
Article
Thermodynamic Characteristics and Selectivity of the Liquid-Phase Adsorption of Aromatic Compounds on Hypercrosslinked Polystyrene Networks with Ultimate-High Crosslinking Densities by Data of Liquid Chromatography
by Bulat R. Saifutdinov and Aleksey K. Buryak
Int. J. Mol. Sci. 2024, 25(3), 1551; https://doi.org/10.3390/ijms25031551 - 26 Jan 2024
Viewed by 627
Abstract
This study delves into the thermodynamics of liquid-phase adsorption on hypercrosslinked polystyrene networks (HPSNs), widely recognized for their distinct structure and properties. Despite the considerable progress in HPSN synthesis and characterization, gaps persist regarding the chromatographic retention mechanism, thermodynamics of adsorption, and their [...] Read more.
This study delves into the thermodynamics of liquid-phase adsorption on hypercrosslinked polystyrene networks (HPSNs), widely recognized for their distinct structure and properties. Despite the considerable progress in HPSN synthesis and characterization, gaps persist regarding the chromatographic retention mechanism, thermodynamics of adsorption, and their impact on the adsorption selectivity, especially in the case of networks with ultra-high crosslinking densities (up to 500%). Utilizing high-performance liquid chromatography (HPLC), we have explored, for the first time, the thermodynamic intricacies of liquid-phase adsorption onto HPSNs crosslinked in the entire range of the crosslinking degree from 100 to 500%. Our findings reveal the dependences of thermodynamic characteristics and selectivity of adsorption on the crosslinking degree, textural features, and liquid-phase composition in the region of extremely low adsorbent surface coverages (Henry’s range). We have detected that, in the case of HPSNs, the dependence of the thermodynamic characteristics of adsorption on the liquid-phase composition is different than for classical HPLC stationary phases. Moreover, we scrutinize the impact of the molecular structure of the studied aromatic compounds on the thermodynamic characteristics and selectivity of the liquid-phase adsorption on HPSNs. Investigating liquid-phase adsorption selectivity, we demonstrate the pivotal role of π-π interactions in separating aromatic compounds on HPSNs. Eventually, we unveil that the thermodynamic characteristics of adsorption peculiarly depend on the crosslinking degree due to the profound impact of the crosslinking on the electronic density in benzene rings in HPSNs, whereas the separation throughput peaks for the polymer with a 500% crosslinking degree, attributed to its exceptionally rigid network structure, moderate swelling and micropore volume, and minimum specific surface area. Full article
(This article belongs to the Special Issue Adsorption Materials and Adsorption Behavior 2.0)
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22 pages, 8728 KiB  
Article
Comprehensive Investigation of Cu2+ Adsorption from Wastewater Using Olive-Waste-Derived Adsorbents: Experimental and Molecular Insights
by Noureddine Elboughdiri, Hana Ferkous, Karima Rouibah, Abir Boublia, Amel Delimi, Krishna Kumar Yadav, Alessandro Erto, Djamel Ghernaout, Alsamani A. M. Salih, Mhamed Benaissa and Yacine Benguerba
Int. J. Mol. Sci. 2024, 25(2), 1028; https://doi.org/10.3390/ijms25021028 - 14 Jan 2024
Cited by 4 | Viewed by 1033
Abstract
This study investigates the efficacy of adsorbents from locally sourced olive waste—encompassing olive skins, leaves, and pits, recovered from the initial centrifugation of olives (OWP)—and a composite with sodium alginate (OWPSA) for the removal of Cu2+ ions from synthetic wastewater. Experimental analyses [...] Read more.
This study investigates the efficacy of adsorbents from locally sourced olive waste—encompassing olive skins, leaves, and pits, recovered from the initial centrifugation of olives (OWP)—and a composite with sodium alginate (OWPSA) for the removal of Cu2+ ions from synthetic wastewater. Experimental analyses conducted at room temperature, with an initial Cu2+ concentration of 50 mg/L and a solid/liquid ratio of 1 g/L, showed that the removal efficiencies were approximately 79.54% and 94.54% for OWP and OWPSA, respectively, highlighting the positive impact of alginate on adsorption capacity. Utilizing statistical physics isotherm models, particularly the single-layer model coupled to real gas (SLMRG), allowed us to robustly fit the experimental data, providing insights into the adsorption mechanisms. Thermodynamic parameters affirmed the spontaneity and endothermic nature of the processes. Adsorption kinetics were interpreted effectively using the pseudo-second-order (PSO) model. Molecular modeling investigations, including the conductor-like screening model for real solvents (COSMO-RS), density functional theory (DFT), and atom-in-molecule (AIM) analysis, unveiled intricate molecular interactions among the adsorbent components—cellulose, hemicellulose, lignin, and alginate—and the pollutant Cu2+, confirming their physically interactive nature. These findings emphasize the synergistic application of experimental and theoretical approaches, providing a comprehensive understanding of copper adsorption dynamics at the molecular level. This methodology holds promise for unraveling intricate processes across various adsorbent materials in wastewater treatment applications. Full article
(This article belongs to the Special Issue Adsorption Materials and Adsorption Behavior 2.0)
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15 pages, 7237 KiB  
Article
Substitutional Coinage Metals as Promising Defects for Adsorption and Detection of Gases on MoS2 Monolayers: A Computational Approach
by Josue Gutierrez-Rodriguez, Miguel Castro, Jose Manuel Nieto-Jalil, Dora Iliana Medina, Saul Montes de Oca, José Andrés García-González, Eduardo Rangel-Cortes and Alan Miralrio
Int. J. Mol. Sci. 2023, 24(12), 10284; https://doi.org/10.3390/ijms241210284 - 17 Jun 2023
Cited by 1 | Viewed by 1260
Abstract
Defective molybdenum disulfide (MoS2) monolayers (MLs) modified with coinage metal atoms (Cu, Ag and Au) embedded in sulfur vacancies are studied at a dispersion-corrected density functional level. Atmospheric constituents (H2, O2 and N2) and air pollutants [...] Read more.
Defective molybdenum disulfide (MoS2) monolayers (MLs) modified with coinage metal atoms (Cu, Ag and Au) embedded in sulfur vacancies are studied at a dispersion-corrected density functional level. Atmospheric constituents (H2, O2 and N2) and air pollutants (CO and NO), known as secondary greenhouse gases, are adsorbed on up to two atoms embedded into sulfur vacancies in MoS2 MLs. The adsorption energies suggest that the NO (1.44 eV) and CO (1.24 eV) are chemisorbed more strongly than O2 (1.07 eV) and N2 (0.66 eV) on the ML with a cooper atom substituting for a sulfur atom. Therefore, the adsorption of N2 and O2 does not compete with NO or CO adsorption. Besides, NO adsorbed on embedded Cu creates a new level in the band gap. In addition, it was found that the CO molecule could directly react with the pre-adsorbed O2 molecule on a Cu atom, forming the complex OOCO, via the Eley–Rideal reaction mechanism. The adsorption energies of CO, NO and O2 on Au2S2, Cu2S2 and Ag2S2 embedded into two sulfur vacancies were competitive. Charge transference occurs from the defective MoS2 ML to the adsorbed molecules, oxidizing the later ones (NO, CO and O2) since they act as acceptors. The total and projected density of states reveal that a MoS2 ML modified with copper, gold and silver dimers could be used to design electronic or magnetic devices for sensing applications in the adsorption of NO, CO and O2 molecules. Moreover, NO and O2 molecules adsorbed on MoS2-Au2s2 and MoS2-Cu2s2 introduce a transition from metallic to half-metallic behavior for applications in spintronics. These modified monolayers are expected to exhibit chemiresistive behavior, meaning their electrical resistance changes in response to the presence of NO molecules. This property makes them suitable for detecting and measuring NO concentrations. Also, modified materials with half-metal behavior could be beneficial for spintronic devices, particularly those that require spin-polarized currents. Full article
(This article belongs to the Special Issue Adsorption Materials and Adsorption Behavior 2.0)
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35 pages, 10629 KiB  
Article
Faujasite-Type Zeolite Obtained from Ecuadorian Clay as a Support of ZnTiO3/TiO2 NPs for Cyanide Removal in Aqueous Solutions
by Ximena Jaramillo-Fierro, Hipatia Alvarado, Fernando Montesdeoca and Eduardo Valarezo
Int. J. Mol. Sci. 2023, 24(11), 9281; https://doi.org/10.3390/ijms24119281 - 25 May 2023
Cited by 4 | Viewed by 1513
Abstract
In this study, zeolites prepared by the hydrothermal method from Ecuadorian clay were combined with the precursor clay and with the semiconductor ZnTiO3/TiO2 prepared by the sol-gel method to adsorb and photodegrade cyanide species from aqueous solutions. These compounds were [...] Read more.
In this study, zeolites prepared by the hydrothermal method from Ecuadorian clay were combined with the precursor clay and with the semiconductor ZnTiO3/TiO2 prepared by the sol-gel method to adsorb and photodegrade cyanide species from aqueous solutions. These compounds were characterized by X-ray powder diffraction, X-ray fluorescence, scanning electron microscopy, energy-dispersive X-rays, point of zero charge, and specific surface area. The adsorption characteristics of the compounds were measured using batch adsorption experiments as a function of pH, initial concentration, temperature, and contact time. The Langmuir isotherm model and the pseudo-second-order model fit the adsorption process better. The equilibrium state in the reaction systems at pH = 7 was reached around 130 and 60 min in the adsorption and photodegradation experiments, respectively. The maximum cyanide adsorption value (73.37 mg g−1) was obtained with the ZC compound (zeolite + clay), and the maximum cyanide photodegradation capacity (90.7%) under UV light was obtained with the TC compound (ZnTiO3/TiO2 + clay). Finally, the reuse of the compounds in five consecutive treatment cycles was determined. The results reflect that the compounds synthesized and adapted to the extruded form could potentially be used for the removal of cyanide from wastewater. Full article
(This article belongs to the Special Issue Adsorption Materials and Adsorption Behavior 2.0)
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16 pages, 4465 KiB  
Article
Characterization and Co-Adsorption Mechanism of Magnetic Clay-Biochar Composite for De-Risking Cd(II) and Methyl Orange Contaminated Water
by Fengxiao Zhao, Rui Shan, Shuang Li, Haoran Yuan and Yong Chen
Int. J. Mol. Sci. 2023, 24(6), 5755; https://doi.org/10.3390/ijms24065755 - 17 Mar 2023
Cited by 5 | Viewed by 1505
Abstract
The application of the adsorption method in sewage treatment has recently become a hot spot. A novel magnetic clay-biochar composite (BNT-MBC) was fabricated by co-pyrolysis of bentonite and biomass after being impregnated with Fe (NO3)3·9H2O. Its adsorption [...] Read more.
The application of the adsorption method in sewage treatment has recently become a hot spot. A novel magnetic clay-biochar composite (BNT-MBC) was fabricated by co-pyrolysis of bentonite and biomass after being impregnated with Fe (NO3)3·9H2O. Its adsorption capacity for Cd(II) and methyl orange was approximately doubled, reaching a maximum of 26.22 and 63.34 mg/g, and could be easily separated from the solution by using external magnets with its saturation magnetization of 9.71 emu/g. A series of characterizations including surface morphology and pore structure, elemental analysis, functional group analysis and graphitization were carried out, showing that the specific surface area was increased 50 times by loading 20 wt.% bentonite, while its graphitization and oxygen-containing functional groups were also enhanced. The isotherm fitting indicated that Cd(II) was adsorbed in multiple layers, while methyl orange was in both monolayer and multilayer adsorptions. The kinetic fitting indicated that chemisorption was the rate-limiting step of both, and it was also a complex process controlled by two steps with the fitting of intra-particle diffusion. In the binary system of Cd(II) and methyl orange, the co-existing pollutants facilitated the adsorption of the original one, and there was no competition between adsorption sites of Cd(II) and methyl orange. BNT-MBC also exhibited good reusability and can be magnetically recovered for recycling. Thus, the magnetic clay-biochar composite BNT-MBC is a cost-effective and promising adsorbent for simultaneous removing Cd(II) and methyl orange from wastewater. Full article
(This article belongs to the Special Issue Adsorption Materials and Adsorption Behavior 2.0)
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26 pages, 4471 KiB  
Article
Comparative Study of the Effect of Doping ZnTiO3 with Rare Earths (La and Ce) on the Adsorption and Photodegradation of Cyanide in Aqueous Systems
by Ximena Jaramillo-Fierro, Guisella Cuenca and John Ramón
Int. J. Mol. Sci. 2023, 24(4), 3780; https://doi.org/10.3390/ijms24043780 - 14 Feb 2023
Cited by 3 | Viewed by 1725
Abstract
Cyanide is a highly toxic compound that can pose serious health problems to both humans and aquatic organisms. Therefore, the present comparative study focuses on the removal of total cyanide from aqueous solutions by photocatalytic adsorption and degradation methods using ZnTiO3 (ZTO), [...] Read more.
Cyanide is a highly toxic compound that can pose serious health problems to both humans and aquatic organisms. Therefore, the present comparative study focuses on the removal of total cyanide from aqueous solutions by photocatalytic adsorption and degradation methods using ZnTiO3 (ZTO), La/ZnTiO3 (La/ZTO), and Ce/ZnTiO3 (Ce/ZTO). The nanoparticles were synthesized by the sol-gel method and characterized by X-ray powder diffractometry (XRD), Scanning electron microscopy (SEM), Energy-dispersive X-ray spectroscopy (EDS), Diffuse reflectance spectroscopy (DRS), and Specific surface area (SSA). The adsorption equilibrium data were fitted to the Langmuir and Freundlich isotherm models. Adsorption kinetics were also evaluated using the pseudo-first-order and pseudo-second-order models and the intraparticle diffusion model. Likewise, the photodegradation of cyanide under simulated sunlight was investigated and the reusability of the synthesized nanoparticles for cyanide removal in aqueous systems was determined. The results demonstrated the effectiveness of doping with lanthanum (La) and cerium (Ce) to improve the adsorbent and photocatalytic properties of ZTO. In general, La/ZTO showed the maximum percentage of total cyanide removal (99.0%) followed by Ce/ZTO (97.0%) and ZTO (93.6%). Finally, based on the evidence of this study, a mechanism for the removal of total cyanide from aqueous solutions using the synthesized nanoparticles was proposed. Full article
(This article belongs to the Special Issue Adsorption Materials and Adsorption Behavior 2.0)
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Review

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27 pages, 2244 KiB  
Review
Innovative Strategy for Truly Reversible Capture of Polluting Gases—Application to Carbon Dioxide
by Abdelkrim Azzouz and René Roy
Int. J. Mol. Sci. 2023, 24(22), 16463; https://doi.org/10.3390/ijms242216463 - 17 Nov 2023
Cited by 1 | Viewed by 815
Abstract
This paper consists of a deep analysis and data comparison of the main strategies undertaken for achieving truly reversible capture of carbon dioxide involving optimized gas uptakes while affording weakest retention strength. So far, most strategies failed because the estimated amount of CO [...] Read more.
This paper consists of a deep analysis and data comparison of the main strategies undertaken for achieving truly reversible capture of carbon dioxide involving optimized gas uptakes while affording weakest retention strength. So far, most strategies failed because the estimated amount of CO2 produced by equivalent energy was higher than that captured. A more viable and sustainable approach in the present context of a persistent fossil fuel-dependent economy should be based on a judicious compromise between effective CO2 capture with lowest energy for adsorbent regeneration. The most relevant example is that of so-called promising technologies based on amino adsorbents which unavoidably require thermal regeneration. In contrast, OH-functionalized adsorbents barely reach satisfactory CO2 uptakes but act as breathing surfaces affording easy gas release even under ambient conditions or in CO2-free atmospheres. Between these two opposite approaches, there should exist smart approaches to tailor CO2 retention strength even at the expense of the gas uptake. Among these, incorporation of zero-valent metal and/or OH-enriched amines or amine-enriched polyol species are probably the most promising. The main findings provided by the literature are herein deeply and systematically analysed for highlighting the main criteria that allow for designing ideal CO2 adsorbent properties. Full article
(This article belongs to the Special Issue Adsorption Materials and Adsorption Behavior 2.0)
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