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Adsorption of Molecules on Low-Dimension Materials and Nanostructures
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Adsorption of Molecules on Low-Dimension Materials and Nanostructures

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Materials Science".

Deadline for manuscript submissions: closed (31 January 2024) | Viewed by 5242

Special Issue Editor

Prof. Dr. Konstantin Katin

E-Mail Website
Guest Editor
1. Department of Condensed Matter Physics, National Research Nuclear University MEPhI, 101000 Moscow, Russia
2. Research Institute for the Development of Scientific and Educational Potential of Youth, 101000 Moscow, Russia
Interests: density functional theory calculations; atomistic simulations; molecular dynamics; low-dimensional materials; nanoparticles and nanostructures; surfaces and interfaces
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

High adsorption capacity is one of the important features of nanostructures and low-dimensional materials. They are regarded as attractive adsorbents due to their impressive surface-to-volume ratio and tunable adsorption capacity through local stresses and bends. Controlled adsorption and desorption play a crucial role in many urgent fields, including drug delivery, hydrogen storage, and emission purification. In addition, the adsorbed molecules can significantly change the properties of the base low-dimensional material. On the one hand, this ensures the effectiveness of sensors based on such materials. On the other hand, it provides wide possibilities for construction derivative materials with the desired properties.

For our Special Issue, we are glad to consider experimental, theoretical or computational studies of adsorption of molecules on fullerenes, nanoparticles, nanotubes, nanowires, 2D materials and other low-dimension structures.

Prof. Dr. Konstantin Katin
Guest Editor

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

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • low-dimension materials
  • nanomaterials
  • novel carbon materials
  • drug delivery
  • pH-responsible drugs release
  • hydrogen bond
  • hydrogen storage
  • density functional theory
  • molecular dynamics

Published Papers (3 papers)

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Research

21 pages, 2341 KiB  
Article
A Comparative XPS, UV PES, NEXAFS, and DFT Study of the Electronic Structure of the Salen Ligand in the H2(Salen) Molecule and the [Ni(Salen)] Complex
by Petr M. Korusenko, Olga V. Petrova, Anatoliy A. Vereshchagin, Konstantin P. Katin, Oleg V. Levin, Sergey V. Nekipelov, Danil V. Sivkov, Victor N. Sivkov and Alexander S. Vinogradov
Int. J. Mol. Sci. 2023, 24(12), 9868; https://doi.org/10.3390/ijms24129868 - 07 Jun 2023
Cited by 2 | Viewed by 1627
Abstract
A comparative study of the electronic structure of the salen ligand in the H2(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 [...] Read more.
A comparative study of the electronic structure of the salen ligand in the H2(Salen) molecule and the [Ni(Salen)] complex was performed using the experimental methods of XPS, UV PES, and NEXAFS spectroscopy along with DFT calculations. Significant chemical shifts of +1.0 eV (carbon), +1.9 eV (nitrogen), and −0.4 eV (oxygen) were observed in the 1s PE spectra of the salen ligand atoms when passing from a molecule to a complex, unambiguously indicating a substantial redistribution of the valence electron density between these atoms. It is proposed that the electron density transfer to the O atoms in [Ni(Salen)] occurred not only from the Ni atom, but also from the N and C atoms. This process seemed to be realized through the delocalized conjugated π-system of the phenol C 2p electronic states of the ligand molecule. The DFT calculations (total and partial DOS) for the valence band H2(Salen) and [Ni(Salen)] described well the spectral shape of the UV PE spectra of both compounds and confirmed their experimental identification. An analysis of the N and O 1s NEXAFS spectra clearly indicated that the atomic structure of the ethylenediamine and phenol fragments was retained upon passing from the free salen ligand to the nickel complex. Full article
(This article belongs to the Special Issue Adsorption of Molecules on Low-Dimension Materials and Nanostructures)
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14 pages, 3812 KiB  
Article
Performance and Mechanism of Functionalized Water Hyacinth Biochar for Adsorption and Removal of Benzotriazole and Lead in Water
by Pengyang Bian and Qinqin Shao
Int. J. Mol. Sci. 2023, 24(10), 8936; https://doi.org/10.3390/ijms24108936 - 18 May 2023
Cited by 2 | Viewed by 1305
Abstract
In this paper, water hyacinth is used to prepare biochar (WBC). A biochar–aluminum–zinc-layered double hydroxide composite functional material (WL) is synthesized via a simple co-precipitation method which is used to adsorb and remove benzotriazole (BTA) and lead (Pb2+) in an aqueous [...] Read more.
In this paper, water hyacinth is used to prepare biochar (WBC). A biochar–aluminum–zinc-layered double hydroxide composite functional material (WL) is synthesized via a simple co-precipitation method which is used to adsorb and remove benzotriazole (BTA) and lead (Pb2+) in an aqueous solution. In particular, this research paper uses various characterization methods to analyze WL and to explore the adsorption performance and adsorption mechanism of WL on BTA and Pb2+ in an aqueous solution through batch adsorption experiments combined with model fitting and spectroscopy techniques. The results indicate that the surface of WL contains a thick sheet-like structure with many wrinkles which would provide many adsorption sites for pollutants. At room temperature (25 °C), the maximum adsorption capacities of WL on BTA and Pb2+ are 248.44 mg·g−1 and 227.13 mg·g−1, respectively. In a binary system, during the process of using WL to adsorb BTA and Pb2+, compared with that in the absorption on Pb2+, WL shows a stronger affinity in the adsorption on BTA, and BTA would thus be preferred in the absorption process. The adsorption process of WL on BTA and Pb2+ is spontaneous and is endothermic monolayer chemisorption. In addition, the adsorption of WL on BTA and Pb2+ involves many mechanisms, but the main adsorption mechanisms are different. Among them, hydrogen bonding dominates the adsorption on BTA, while functional groups (C-O and C=O) complexation dominates the adsorption on Pb2+. When WL adsorbs BTA and Pb2+, the coexistence of cations (K+, Na+, and Ca2+) has a strong anti-interference ability, and WL can use a lower concentration of fulvic acid (FA) (<20 mg·L−1) to improve its adsorption performance. Last but not least, WL has a stable regenerative performance in a one-component system and a binary system, which indicates that WL has excellent potential for the remediation of BTA and Pb2+ in water. Full article
(This article belongs to the Special Issue Adsorption of Molecules on Low-Dimension Materials and Nanostructures)
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Graphical abstract

13 pages, 27060 KiB  
Article
Mechanical Properties of Graphene Networks under Compression: A Molecular Dynamics Simulation
by Polina V. Polyakova and Julia A. Baimova
Int. J. Mol. Sci. 2023, 24(7), 6691; https://doi.org/10.3390/ijms24076691 - 03 Apr 2023
Cited by 2 | Viewed by 1644
Abstract
Molecular dynamics simulation is used to study and compare the mechanical properties obtained from compression and tension numerical tests of multilayered graphene with an increased interlayer distance. The multilayer graphene with an interlayer distance two-times larger than in graphite is studied first under [...] Read more.
Molecular dynamics simulation is used to study and compare the mechanical properties obtained from compression and tension numerical tests of multilayered graphene with an increased interlayer distance. The multilayer graphene with an interlayer distance two-times larger than in graphite is studied first under biaxial compression and then under uniaxial tension along three different axes. The mechanical properties, e.g., the tensile strength and ductility as well as the deformation characteristics due to graphene layer stacking, are studied. The results show that the mechanical properties along different directions are significantly distinguished. Two competitive mechanisms are found both for the compression and tension of multilayer graphene—the crumpling of graphene layers increases the stresses, while the sliding of graphene layers through the surface-to-surface connection lowers it. Multilayer graphene after biaxial compression can sustain high tensile stresses combined with high plasticity. The main outcome of the study of such complex architecture is an important step towards the design of advanced carbon nanomaterials with improved mechanical properties. Full article
(This article belongs to the Special Issue Adsorption of Molecules on Low-Dimension Materials and Nanostructures)
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