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Metals
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Hydrogen Interaction with Materials: Numerical Simulation and Experimental Research
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Hydrogen Interaction with Materials: Numerical Simulation and Experimental Research

A special issue of Metals (ISSN 2075-4701).

Deadline for manuscript submissions: closed (31 July 2021) | Viewed by 2932

Special Issue Editor

Dr. Viktor Kudiiarov

E-Mail Website
Guest Editor
Tomsk Polytechnic University, Tomsk, Russian Federation
Interests: Hydrogen interaction with metals, alloys, compounds

Special Issue Information

Dear Colleagues,

With the rapid development of the global economy, human beings are facing the double pressure of the increasing shortage of fossil fuel resources and the deterioration of the ecological environment, so it is of great significance to develop new green energy and study energy-saving materials. From the viewpoint of new energy, hydrogen energy has attracted wide attention as one of the most potential clean new energy, so the hydrogen storage materials with high hydrogen storage capacity and low cost have become a research hotspot. With the rapid development of computer science, scientific computing based on first-principles computing has gradually become the third scientific method for human beings to understand and conquer nature after theoretical science and experimental science. First-principles calculation allows not only more quickly design experiments that meet the requirements, but also make up for the shortcomings of real experiments and obtain properties that cannot be measured in current experiments conditions. The application of first-principles calculation to hydrogen storage materials helps explain the mechanism of improving hydrogen absorption and desorption properties, chemical reaction process, molecular or crystal structure, and predict new hydrogen storage materials. However, at present, the first-principles calculation can not yet simulate the real and complete material system, so it is difficult to directly guide the design of new hydrogen storage materials with high performance. Therefore, it is necessary to develop more efficient theoretical calculation methods and high-performance computer hardware and combine experimental data and semi-empirical criteria to improve the design level of new hydrogen storage materials.

Dr. Viktor Kudiiarov
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. Metals 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 2600 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

  • Hydrogen
  • hydrogen-storage materials
  • magnesium
  • MOFs
  • carbon nanomaterials
  • structural materials
  • zirconium alloys
  • titanium alloys

Published Papers (1 paper)

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Research

14 pages, 13253 KiB  
Article
The Effect of High-Energy Ball Milling Conditions on Microstructure and Hydrogen Desorption Properties of Magnesium Hydride and Single-Walled Carbon Nanotubes
by Viktor N. Kudiyarov, Roman R. Elman and Nikita E. Kurdyumov
Metals 2021, 11(9), 1409; https://doi.org/10.3390/met11091409 - 06 Sep 2021
Cited by 13 | Viewed by 2454
Abstract
Magnesium hydride is considered to be one of the most promising hydrogen storage materials, although it nevertheless has some problems, such as the high value of the activation energy of hydrogen desorption. To solve this problem, some scientists have proposed adding nanocarbon materials, [...] Read more.
Magnesium hydride is considered to be one of the most promising hydrogen storage materials, although it nevertheless has some problems, such as the high value of the activation energy of hydrogen desorption. To solve this problem, some scientists have proposed adding nanocarbon materials, in particular carbon nanotubes, to magnesium hydride. Currently, a detailed understanding of the mechanisms of obtaining composites based on magnesium hydride and carbon nanotubes is lacking, as is our understanding of the effect of nanocarbon additives on the activation energy and temperature of hydrogen desorption depending on the parameters of the composite synthesis. In addition, the data obtained at various values of milling parameters are very different, and in some works the effect of carbon nanomaterials on the hydrogen properties of magnesium hydride was not confirmed at all. Thus, it is important to determine the effect of nanocarbon additives on the properties of hydrogen storage of magnesium hydride under various milling parameters. This work is devoted to the study of the effect of nanocarbon additives on magnesium hydride and the determination of the dependences of the hydrogen desorption temperature and activation energy on the synthesis parameters. Composite powders containing MgH2 with 5 wt.% single-walled carbon nanotubes (SWCNT) were prepared using a planetary ball mill. The milling was carried out at various milling speeds, namely 300, 660, and 900 rpm. Results suggested that the structure of the nanotubes is preserved with prolonged grinding of magnesium hydride and SWCNT in a ball mill for 180 min at a relatively low grinding speed of 300 rpm. The composite obtained with these parameters has the lowest temperature of hydrogen desorption and an activation energy of H2 desorption of 162 ± 1 kJ/mol H2, which is 15% lower than that of the magnesium hydride MgH2 (189 ± 1 kJ/mol H2). Full article
(This article belongs to the Special Issue Hydrogen Interaction with Materials: Numerical Simulation and Experimental Research)
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