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Inorganics
Special Issues
Simulation-Aided Materials Design for Electrocatalysis
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Simulation-Aided Materials Design for Electrocatalysis

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Inorganic Solid-State Chemistry".

Deadline for manuscript submissions: 30 September 2024 | Viewed by 567

Special Issue Editor

Dr. Junxian Liu

E-Mail Website
Guest Editor
School of Mechanical, Medical & Process Engineering, Faculty of Engineering, Queensland University of Technology, Brisbane, QLD, Australia
Interests: computational electrochemistry; energy materials; physical chemistry

Special Issue Information

Dear Colleagues,

Inorganic electrocatalysis has the capability to electrochemically convert water, carbon dioxide, or nitrogen into high-value fuels and chemicals, thereby assuming a pivotal role in the future of energy conversion technologies. The traditional trial-and-error method in electrocatalyst development is time-consuming because it lacks direct insights into the atomic-scale properties of electrocatalysts and the fundamental mechanisms governing reactions. To accelerate the advancement of affordable and environmentally friendly electrocatalysts, it is crucial to embrace numerical simulations for directly accessing information about electrochemical reactions. Therefore, this Inorganics Special Issue will focus on the topic of “Simulation-Aided Materials Design for Electrocatalysis". 

This Special Issue aims to present research findings obtained through theoretical simulations, covering a wide range of topics, including (but not limited to) the following:

  1. Theoretical Simulations: Utilizing computational methods such as density functional theory (DFT), molecular dynamics (MD), or quantum mechanics/molecular mechanics (QM/MM) to investigate diverse electrocatalysis processes.
  2. Electrocatalyst Design: The rational design and optimization of electrocatalysts for energy conversion and storage applications, including fuel cells, batteries, and electrolyzers, with insights derived from theoretical simulations and collaborative experimental–theoretical research.
  3. Reaction Mechanisms: Investigations into reaction mechanisms at the atomic and molecular levels, elucidating the underlying processes of electrocatalytic reactions.
  4. Materials Discovery: Explorations of new materials and nanostructures with enhanced electrocatalytic properties, including the development of novel catalysts for sustainable energy solutions.

We look forward to receiving your contributions.

Dr. Junxian Liu
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. Inorganics 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 2700 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

  • electrocatalyst design
  • computational electrochemistry
  • sustainable energy
  • theoretical simulations
  • reaction mechanisms
  • catalyst optimization

Published Papers (1 paper)

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Review

62 pages, 6929 KiB  
Review
Recent Progress Using Graphene Oxide and Its Composites for Supercapacitor Applications: A Review
by Ganesan Sriram, Muthuraj Arunpandian, Karmegam Dhanabalan, Vishwanath Rudregowda Sarojamma, Selvaraj David, Mahaveer D. Kurkuri and Tae Hwan Oh
Inorganics 2024, 12(6), 145; https://doi.org/10.3390/inorganics12060145 - 22 May 2024
Viewed by 121
Abstract
Supercapacitors are prospective energy storage devices for electronic devices due to their high power density, rapid charging and discharging, and extended cycle life. Materials with limited conductivity could have low charge-transfer ions, low rate capability, and low cycle stability, resulting in poor electrochemical [...] Read more.
Supercapacitors are prospective energy storage devices for electronic devices due to their high power density, rapid charging and discharging, and extended cycle life. Materials with limited conductivity could have low charge-transfer ions, low rate capability, and low cycle stability, resulting in poor electrochemical performance. Enhancement of the device’s functionality can be achieved by controlling and designing the electrode materials. Graphene oxide (GO) has emerged as a promising material for the fabrication of supercapacitor devices on account of its remarkable physiochemical characteristics. The mechanical strength, surface area, and conductivity of GO are all quite excellent. These characteristics make it a promising material for use as electrodes, as they allow for the rapid storage and release of charges. To enhance the overall electrochemical performance, including conductivity, specific capacitance (Cs), cyclic stability, and capacitance retention, researchers concentrated their efforts on composite materials containing GO. Therefore, this review discusses the structural, morphological, and surface area characteristics of GO in composites with metal oxides, metal sulfides, metal chalcogenides, layered double hydroxides, metal–organic frameworks, and MXene for supercapacitor application. Furthermore, the organic and bacterial functionalization of GO is discussed. The electrochemical properties of GO and its composite structures are discussed according to the performance of three- and two-electrode systems. Finally, this review compares the performance of several composite types of GO to identify which is ideal. The development of these composite devices holds potential for use in energy storage applications. Because GO-modified materials embrace both electric double-layer capacitive and pseudocapacitive mechanisms, they often perform better than pristine by offering increased surface area, conductivity, and high rate capability. Additionally, the density functional theory (DFT) of GO-based electrode materials with geometrical structures and their characteristics for supercapacitors are addressed. Full article
(This article belongs to the Special Issue Simulation-Aided Materials Design for Electrocatalysis)
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