Special Issue "Computational Studies of Adsorption on Nanoparticles and 2D-Materials"

A special issue of Computation (ISSN 2079-3197).

Deadline for manuscript submissions: closed (29 February 2020) | Viewed by 6177

Special Issue Editors

Dr. Konstantin P. Katin
E-Mail Website
Guest Editor
Department of Condensed Matter Physics, National Research Nuclear University MEPhI, 115409 Moscow, Russia
Interests: density functional theory; interatomic potentials; machine learning in materials science; molecular dynamics; 2D materials; nanoparticles
Special Issues, Collections and Topics in MDPI journals
Dr. Mikhail M. Maslov
E-Mail Website
Guest Editor
Division of Nanotechnologies in Electronics, Spintronics and Photonics, Office of Academic Programs, National Research Nuclear University MEPhI, 115409 Moscow, Russia
Interests: density functional theory; interatomic potentials; machine learning in materials science; molecular dynamics; 2D materials; nanoparticles
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Nanoparticles and 2D-materials have an extremely high surface-to-volume ratio. This is why they are efficient as adsorbents, sensors, and drug-delivery systems. On the other hand, suitable adsorbates can provide tuning of electronic, magnetic, thermal, and mechanical properties of 2D-materials. Extensive experimental investigation of the adsorption of various adsorbates is too expensive. Computer simulations provide valuable guidance for experimentalists and reduce the number of needed experiments. Modern methods of quantum chemistry are suitable for the detailed atomistic description of adsorption, desorption, and migration processes.

In this Special Issue, we collect state-of-art computational studies of adsorption on nanoparticles and 2D-materials. The influence of adsorbates on properties of nanostructures as well as the role of defects in the adsorption, migration, and interaction of adsorbates are within the scope of the Special Issue. Both research articles and comprehensive reviews are welcome.

Dr. Konstantin P. Katin
Dr. Mikhail M. Maslov
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. Computation is an international peer-reviewed open access monthly 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 1400 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

  • Physical adsorption;
  • Chemisorption;
  • Adsorption energy;
  • Adsorption barrier;
  • Migration of adsorbates;
  • Sensors;
  • Nanoparticles and 2D materials;
  • Drug-delivery systems.

Published Papers (4 papers)

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Research

Article
Mechanical Response of Carbon Nanotube Bundle to Lateral Compression
Computation 2020, 8(2), 27; https://doi.org/10.3390/computation8020027 - 10 Apr 2020
Cited by 14 | Viewed by 1330
Abstract
Structure evolution and mechanical response of the carbon nanotube (CNT) bundle under lateral biaxial compression is investigated in plane strain conditions using the chain model. In this model, tensile and bending rigidity of CTN walls, and the van der Waals interactions between them [...] Read more.
Structure evolution and mechanical response of the carbon nanotube (CNT) bundle under lateral biaxial compression is investigated in plane strain conditions using the chain model. In this model, tensile and bending rigidity of CTN walls, and the van der Waals interactions between them are taken into account. Initially the bundle in cross section is a triangular lattice of circular zigzag CNTs. Under increasing strain control compression, several structure transformations are observed. Firstly, the second-order phase transition leads to the crystalline structure with doubled translational cell. Then the first-order phase transition takes place with the appearance of collapsed CNTs. Further compression results in increase of the fraction of collapsed CNTs at nearly constant compressive stress and eventually all CNTs collapse. It is found that the potential energy of the CNT bundle during deformation changes mainly due to bending of CNT walls, while the contribution from the walls tension-compression and from the van der Waals energies is considerably smaller. Full article
(This article belongs to the Special Issue Computational Studies of Adsorption on Nanoparticles and 2D-Materials)
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Article
The Effects of Doping on the Electronic Characteristics and Adsorption Behavior of Silicon Polyprismanes
Computation 2020, 8(2), 25; https://doi.org/10.3390/computation8020025 - 09 Apr 2020
Viewed by 1104
Abstract
Quantum–chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped with boron and carbon retained their metallicity predicted earlier. It was [...] Read more.
Quantum–chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped with boron and carbon retained their metallicity predicted earlier. It was shown that the doping of polyprismanes made them more thermodynamically stable. For the silicon prismanes doped with boron or carbon, hydrogen adsorption was found to be energetically favorable. In the case of boron-doped prismanes, adsorption on the boron impurity was much more advantageous than on the neighboring silicon nodes. For the carbon doping, the adsorption energy of polyprismane with a small diameter weakly depended on the position of the hydrogen atom near the impurity center. However, for the C-doped polyprismanes with a larger diameter, the hydrogen adsorption on the silicon atom belonging to the ring with impurity is more energetically favorable than the adsorption on the silicon atom from the adjacent ring. Full article
(This article belongs to the Special Issue Computational Studies of Adsorption on Nanoparticles and 2D-Materials)
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Article
A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine
Computation 2019, 7(4), 61; https://doi.org/10.3390/computation7040061 - 01 Nov 2019
Cited by 8 | Viewed by 1994
Abstract
Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent phases. Our results revealed that the adsorption of DPM on BN nano-cages was stronger than other BN nanotubes. It was [...] Read more.
Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent phases. Our results revealed that the adsorption of DPM on BN nano-cages was stronger than other BN nanotubes. It was found that the adsorption of two DPM (−1.30 eV) upon B12N12 was weaker than those of a single DPM (−1.41 eV). The Ga-doped B12N12 had better conditions for the detection of DPM than that of the Al-doped B12N12 nano-cage. The solvation effects for the most stable systems were calculated which showed that it had positive impacts upon the adsorption behavior of the applied systems than those studied in gas phase. The available results are expected to provide a useful guidance for the adsorption of DPM and generation of the new hybrid compounds. Full article
(This article belongs to the Special Issue Computational Studies of Adsorption on Nanoparticles and 2D-Materials)
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Article
Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping
Computation 2019, 7(4), 60; https://doi.org/10.3390/computation7040060 - 24 Oct 2019
Cited by 11 | Viewed by 1470
Abstract
Silicene is considered to be the most promising anode material for lithium-ion batteries. In this work, we show that transmutation doping makes silicene substantially more suitable for use as an anode material. Pristine and modified bilayer silicene was simulated on a graphite substrate [...] Read more.
Silicene is considered to be the most promising anode material for lithium-ion batteries. In this work, we show that transmutation doping makes silicene substantially more suitable for use as an anode material. Pristine and modified bilayer silicene was simulated on a graphite substrate using the classical molecular dynamics method. The parameters of Morse potentials for alloying elements were determined using quantum mechanical calculations. The main advantage of modified silicene is its low deformability during lithium intercalation and its possibility of obtaining a significantly higher battery charge capacity. Horizontal and vertical profiles of the density of lithium as well as distributions of the most significant stresses in the walls of the channels were calculated both in undoped and doped systems with different gaps in silicene channels. The energies of lithium adsorption on silicene, including phosphorus-doped silicene, were determined. High values of the self-diffusion coefficient of lithium atoms in the silicene channels were obtained, which ensured a high cycling rate. The calculations showed that such doping increased the normal stress on the walls of the channel filled with lithium to 67% but did not provoke a loss of mechanical strength. In addition, doping achieved a greater battery capacity and higher charging/discharging rates. Full article
(This article belongs to the Special Issue Computational Studies of Adsorption on Nanoparticles and 2D-Materials)
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