Graphene-Like Nanomaterials: Simulation, Preparation, Characterization and Applications

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Synthesis, Interfaces and Nanostructures".

Deadline for manuscript submissions: 15 June 2025 | Viewed by 914

Special Issue Editors


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Guest Editor
Laboratory of Multifunctional Materials, Institute of Electronics of Bulgarian Academy of Sciences, Blvd. Tsarigradsko Chaussee 72, 1784 Sofia, Bulgaria
Interests: thin films deposition; carbon phases; graphene/graphene-like materials; characterization of materials; structural defects
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Guest Editor
Faculty of Chemistry and Pharmacy, Department of Organic Chemistry and Pharmacognosy 1, University of Sofia "St. Kliment Ohridski", J. Bourchier Blvd., 1126 Sofia, Bulgaria
Interests: quantum chemical modelling; materials and catalysts with focus on microporous materials, oxide surfaces and nanoparticles; transition metal surfaces, nanoparticles and small clusters; complexes of transition metal ions; reaction occurring on catalytic systems; drug delivery systems; graphene/graphene-like materials

Special Issue Information

Dear Colleagues,

Graphene is a single carbon layer of graphite, which (according to the IUPAC terminology) can be described by analogy to a polycyclic aromatic hydrocarbon of quasi-infinite size. Graphene-like phases, including graphene oxide (GO), reduced graphene oxide (rGO), and defective graphene, functionally originate from a perfect graphene sheet, and its complete oxidation with oxygen leads to the formation of graphene oxide, partial oxidation to the formation of rGO, and the introduction of structural defects (vacancies, the functionalization of the graphene surface with oxygen-containing carbon radicals, and similar). In each of these cases, a change in the hybridization of a part of the carbon atoms from sp2 to sp3 is observed. The size of the graphene-like particles varies depending on the synthesis methods used and is usually in the nanometer range, but there have been reports of the synthesis of graphene-like phases of micrometer size.

Parallel to the increase in the content of oxygen in the graphene-like nanoparticles, their properties also change. Graphene, for example, is a material with high electrical conductivity and is very poorly wetted by water; rGO is wetted significantly better and has a higher electrical resistance; and GO has a very high resistance and is well wetted by water.

The focus of the Special Issue will be as follows:

  • Simulations of the modification/functionalization of different carbon phases to graphene-like nanoparticles;
  • Synthesis of graphene-like phases, both by functionalization of graphene and by modification of commercially available carbon phases of constant quality (graphite, carbon black, etc.) by treatment with different chemicals or with radiations of different wavelengths (laser radiation, heat treatment, etc.);
  • Novel results in the field of characterization of these phases, including the use of a combination of different methods;
  • Various aspects of the application of graphene-like phases.

Dr. Teodor I. Milenov
Prof. Dr. Hristiyan A. Aleksandrov
Guest Editors

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Keywords

  • graphene-like phases
  • nanomaterials
  • molecular dynamic simulations
  • X-ray diffractometry
  • X-ray photoelectron spectroscopy
  • scanning electron microscopy
  • transmission electron microscopy
  • Raman spectroscopy
  • infrared spectroscopy
  • quantum chemical calculations

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Published Papers (1 paper)

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Research

17 pages, 4749 KiB  
Article
Selective O2/N2 Separation Using Grazyne Membranes: A Computational Approach Combining Density Functional Theory and Molecular Dynamics
by Adrià Calzada, Francesc Viñes and Pablo Gamallo
Nanomaterials 2024, 14(24), 2053; https://doi.org/10.3390/nano14242053 - 22 Dec 2024
Viewed by 545
Abstract
The separation of oxygen (O2) and nitrogen (N2) from air is a process of utmost importance nowadays, as both species are vital for numerous fundamental processes essential for our development. Membranes designed for their selective molecule separation have become [...] Read more.
The separation of oxygen (O2) and nitrogen (N2) from air is a process of utmost importance nowadays, as both species are vital for numerous fundamental processes essential for our development. Membranes designed for their selective molecule separation have become the materials of choice for researchers, primarily due to their ease of use. The present study proposes grazynes, 2D carbon-based materials consisting of sp and sp2 C atoms, as suitable membranes for separating O2 and N2 from air. By combining static density functional theory (DFT) calculations with molecular dynamics (MD) simulations, we address this issue through a comprehensive examination of the thermodynamic, kinetic, and dynamic aspects of the molecular diffusions across the nano-engineered pores of grazynes. The studied grazyne structures have demonstrated the ability to physisorb both O2 and N2, preventing material saturation, with diffusion rates exceeding 1 s−1 across a temperature range of 100–500 K. Moreover, they exhibit a selectivity of ca. 2 towards O2 at 300 K. Indeed, MD simulations with equimolar mixtures of O2:N2 indicated a selectivity towards O2 in both grazynes with ca. twice as many O2 filtered molecules in the [1],[2]{2}-grazyne and with O2 representing ca. 88% of the filtered gas in the [1],[2]{(0,0),2}-grazyne. [1],[2]{2}-grazyne shows higher permeability for both molecules compared to the other grazyne, with O₂ demonstrating particularly enhanced diffusion capacity across both membranes. Further MD simulations incorporating CO2 and Ar confirm O2 enrichment, particularly with [1],[2]{(0,0),2}-grazyne, which increased the presence of O2 in the filtered mixture by 26% with no evidence of CO2 molecules. Full article
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