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Electrochemical Phase Formation of Materials and Its Modeling

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: closed (10 November 2023) | Viewed by 5340

Special Issue Editor

Institute of High-Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences, 620066 Ekaterinburg, Russia
Interests: theory of electrochemical phase formation; nucleation and growth; electrocrystallization of metals and alloys; molten salts; computer simulation; silicon

Special Issue Information

Dear Colleagues,

The development of concepts concerning electrochemical phase formation is necessary both for solving fundamental problems of modern science and for further progress in materials research. Understanding the general laws of electrochemical phase formation and studying electrocrystallization processes in each system using adequate theoretical models and experimental methods are important factors for effective control of the structure and morphology of the resulting materials, especially thin films and nanomaterials.

The intention with this Special Issue of Materials is to provide a platform for exchanging new ideas and advances regarding the theoretical, experimental, and computational approaches for studying complex and multifaceted phenomenon such as electrochemical phase formation. Among others, the following topics are the main fields of interest for this Special Issue: numerical modeling of nucleation and growth processes; development of the theory of the initial stages of electrocrystallization; formation and growth of nanoparticles on nano- and microelectrodes; development of methods for analyzing the mechanism and kinetics of electrochemical phase formation at constant and variable supersaturation (overpotential); experimental data and simulation of the effect of electrodeposition conditions on the microstructure, morphology, composition, and properties of the new phase; experimental studies combining electrochemical methods with modern possibilities of in situ electron microscopy observations; and electrocrystallization of promising materials for various applications.

Dr. Olga Grishenkova
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. Materials is an international peer-reviewed open access semimonthly 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

  • nucleation and growth processes
  • electrodeposition
  • mechanism
  • kinetics
  • computer simulation
  • structure
  • morphology

Published Papers (5 papers)

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Research

19 pages, 3011 KiB  
Article
Mechanism and Kinetics of the Phase Formation and Dissolution of NaxWO3 on a Pt Electrode in a Na2WO4–WO3 Melt
Materials 2023, 16(22), 7207; https://doi.org/10.3390/ma16227207 - 17 Nov 2023
Viewed by 633
Abstract
A comprehensive study concerning the phase formation mechanism and growth/dissolution kinetics of sodium tungsten bronze crystals during the electrolysis of a 0.8Na2WO4–0.2WO3 melt was carried out. The regularities of deposit formation on a Pt(111) working electrode were investigated [...] Read more.
A comprehensive study concerning the phase formation mechanism and growth/dissolution kinetics of sodium tungsten bronze crystals during the electrolysis of a 0.8Na2WO4–0.2WO3 melt was carried out. The regularities of deposit formation on a Pt(111) working electrode were investigated experimentally using cyclic voltammetry, chronoamperometry, scanning electron microscopy, and X-ray diffraction analysis. Models have been developed to calculate the current response during the formation, growth and dissolution of a two-phase deposit consisting of NaxWO3 and metallic tungsten or two oxide tungsten bronzes with different sodium content. These models consider mass transfer to the electrode and nuclei; chemical and electrochemical reactions with the participation of polytungstate ions, Na+, Na0, and O2−; as well as the ohmic drop effect. The approach was proposed to describe the dissolution of an NaxWO3 crystal with a nonuniform sodium distribution. The fitting of cyclic voltammograms was performed using the Levenberg–Marquardt algorithm. The NaxWO3 formation/growth/dissolution mechanism was determined. Concentration profiles and diffusion coefficients of [WnO3n], reaction rate constants, number density of nuclei, and time dependencies of crystal size were calculated. The proposed approaches and models can be used in other systems for the cyclic voltammogram analysis and study of the mechanism and kinetics of electrode processes complicated by phase formation; parallel and sequential electrochemical and chemical reactions; as well as the formation of a deposit characterized by a nonuniform phase and/or chemical composition. Full article
(This article belongs to the Special Issue Electrochemical Phase Formation of Materials and Its Modeling)
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23 pages, 13299 KiB  
Article
Observation of Weibull, Lognormal, and Gamma Distributions in Electrodeposited Cu and Cu-Ag Particles
Materials 2023, 16(19), 6452; https://doi.org/10.3390/ma16196452 - 28 Sep 2023
Viewed by 715
Abstract
In this work, the nearest-neighbor distances and Voronoi cell features of Cu-Ag deposits were analyzed and fitted with Lognormal, Weibull, and Gamma distributions. The nearest-neighbor distance distributions of the samples were compared with those of complete spatially random points, showing spatial inhomogeneity due [...] Read more.
In this work, the nearest-neighbor distances and Voronoi cell features of Cu-Ag deposits were analyzed and fitted with Lognormal, Weibull, and Gamma distributions. The nearest-neighbor distance distributions of the samples were compared with those of complete spatially random points, showing spatial inhomogeneity due to the nucleation exclusion effect. The radial distribution function was calculated, showing both influences from the grain size and the nucleation exclusion effect. Voronoi cells were generated based on the shape of the grains. The size, occupancy, and coordination of the Voronoi cells were examined and fitted. The results show that although the Cu-Ag deposits seemed to be governed by the instantaneous nucleation mode, the spatial distribution of the nuclei was more impacted by the nucleation exclusion effect than the Cu-only samples. This behavior is also justified by the grain size distribution generated with Voronoi cell size and occupancy distributions. Full article
(This article belongs to the Special Issue Electrochemical Phase Formation of Materials and Its Modeling)
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18 pages, 5211 KiB  
Article
Molecular Dynamics Simulation of Thin Silicon Carbide Films Formation by the Electrolytic Method
Materials 2023, 16(8), 3115; https://doi.org/10.3390/ma16083115 - 15 Apr 2023
Cited by 1 | Viewed by 1163
Abstract
Silicon carbide is successfully implemented in semiconductor technology; it is also used in systems operating under aggressive environmental conditions, including high temperatures and radiation exposure. In the present work, molecular dynamics modeling of the electrolytic deposition of silicon carbide films on copper, nickel, [...] Read more.
Silicon carbide is successfully implemented in semiconductor technology; it is also used in systems operating under aggressive environmental conditions, including high temperatures and radiation exposure. In the present work, molecular dynamics modeling of the electrolytic deposition of silicon carbide films on copper, nickel, and graphite substrates in a fluoride melt is carried out. Various mechanisms of SiC film growth on graphite and metal substrates were observed. Two types of potentials (Tersoff and Morse) are used to describe the interaction between the film and the graphite substrate. In the case of the Morse potential, a 1.5 times higher adhesion energy of the SiC film to graphite and a higher crystallinity of the film was observed than is the case of the Tersoff potential. The growth rate of clusters on metal substrates has been determined. The detailed structure of the films was studied by the method of statistical geometry based on the construction of Voronoi polyhedra. The film growth based on the use of the Morse potential is compared with a heteroepitaxial electrodeposition model. The results of this work are important for the development of a technology for obtaining thin films of silicon carbide with stable chemical properties, high thermal conductivity, low thermal expansion coefficient, and good wear resistance. Full article
(This article belongs to the Special Issue Electrochemical Phase Formation of Materials and Its Modeling)
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12 pages, 2050 KiB  
Article
Phase Transformation during the Selective Dissolution of a Cu85Pd15 Alloy: Nucleation Kinetics and Contribution to Electrocatalytic Activity
Materials 2023, 16(4), 1606; https://doi.org/10.3390/ma16041606 - 15 Feb 2023
Cited by 1 | Viewed by 916
Abstract
This study determined the critical parameters for the morphological development of the electrode surface (the critical potential and the critical charge) during anodic selective dissolution of a Cu–Pd alloy with a volume concentration of 15 at.% palladium. When the critical values were exceeded, [...] Read more.
This study determined the critical parameters for the morphological development of the electrode surface (the critical potential and the critical charge) during anodic selective dissolution of a Cu–Pd alloy with a volume concentration of 15 at.% palladium. When the critical values were exceeded, a phase transition occurred with the formation of palladium’s own phase. Chronoamperometry aided in the determination of the partial rates of copper ionization and phase transformation of palladium under overcritical selective dissolution conditions. The study determined that the formation of a new palladium phase is controlled by a surface diffusion of the ad-atom to the growing three-dimensional nucleus under instantaneous activation of the nucleation centres. We also identified the role of this process in the formation of the electrocatalytic activity of the anodically modified alloy during electro-oxidation of formic acid. This study demonstrated that HCOOH is only oxidated at a relatively high rate on the surface of the Cu85Pd15 alloy, which is subjected to selective dissolution under overcritical conditions. This can be explained by the fact that during selective dissolution of the alloy, a pure palladium phase is formed on its highly developed surface which has prominent catalytic activity towards the electro-oxidation of formic acid. The rate of electro-oxidation of HCOOH on the surface of the anodically modified alloy increased with the growth of the potential and the charge of selective dissolution, which can be used to obtain an electrode palladium electrocatalyst with a set level of electrocatalytic activity towards the anodic oxidation of formic acid. Full article
(This article belongs to the Special Issue Electrochemical Phase Formation of Materials and Its Modeling)
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16 pages, 12198 KiB  
Article
Evaluation of a Prototype for Electrochemical pH-Shift Crystallization of Succinic Acid
Materials 2022, 15(23), 8412; https://doi.org/10.3390/ma15238412 - 25 Nov 2022
Cited by 2 | Viewed by 1159
Abstract
Downstream processing of biotechnologically produced carboxylic acids, such as succinic acid, poses environmental and economic challenges. Conventional downstream processes cause large amounts of waste salts, which have to be purified or disposed of. Therefore, lean and waste-free downstream processes are necessary for the [...] Read more.
Downstream processing of biotechnologically produced carboxylic acids, such as succinic acid, poses environmental and economic challenges. Conventional downstream processes cause large amounts of waste salts, which have to be purified or disposed of. Therefore, lean and waste-free downstream processes are necessary for the biotechnological production of succinic acid. Electrochemical downstream processes gain especially significant attention due to low chemical consumption and waste reduction. This work presents the pH-dependent solid-liquid equilibrium of succinic acid, a prototype for electrochemical pH-shift crystallization processes, and its characterization. Based on the supersaturation, energy consumption, and electrochemical protonation efficiency the proposed electrochemical pH-shift crystallization is evaluated. This evaluation highlights the potential of the proposed electrochemical crystallization processes as waste-free and economically attractive processes for bio-based succinic acid production. Full article
(This article belongs to the Special Issue Electrochemical Phase Formation of Materials and Its Modeling)
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