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Special Issue "Electrochemical Behavior and Application of Advanced Electrode Materials 2.0"

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Dear Colleagues,

The excessive use of traditional fossil fuels has led to a serious energy crisis and environmental pollution, so it is urgent to develop efficient, clean and sustainable energy. Energy storage and conversion devices are considered effective approaches to solve this energy problem, including batteries, fuel cells, supercapacitors, electrocatalysis and so on. The development of advanced electrode materials is the key to achieving efficient energy storage and conversion, which include positive electrode materials, negative electrode materials, electrolytes, separators, etc. The rational design of electrode materials at the molecular level is helpful to improve their electrochemical performance, such as energy density, power capability, safety, durability and catalytic efficiency. At the same time, studying the evolution behavior of electrode materials during the electrochemical process is of great significance to reveal the operational and failure mechanisms of materials, thus helping to further optimize their performance.

This Special Issue on “Electrochemical Behavior and Application of Advanced Electrode Materials” seeks high-quality works on the latest advances in various electrode materials. The topic focuses on the design and electrochemical behavior of advanced electrode materials and their application in batteries, fuel cells, supercapacitors, electrocatalysis, etc. We are pleased to invite you to contribute related original articles or reviews.

Dr. Jing Yu
Guest Editor

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Keywords

batteries
fuel cells
supercapacitors
electrocatalysis
energy materials
electrodes
separators
electrochemical behavior

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Research

21 pages, 9177 KiB

Open AccessArticle

Structural and Electromagnetic Signatures of Anatase and Rutile NTs and Sheets in Three Different Water Models under Different Temperature Conditions

Eduardo Patricio Estévez Ruiz

Saravana Prakash Thirumuruganandham

and

Joaquín Cayetano López Lago

Int. J. Mol. Sci. 2023, 24(19), 14878; https://doi.org/10.3390/ijms241914878 - 04 Oct 2023

Viewed by 716

Abstract

Experimental studies of TiO₂ nanotubes have been conducted for nearly three decades and have revealed the remarkable advantages of this material. Research based on computer simulations is much rarer, with research using density functional theory (DFT) being the most significant in this field. It should be noted, however, that this approach has significant limitations when studying the macroscopic properties of nanostructures such as nanosheets and nanotubes. An alternative with great potential has emerged: classical molecular dynamics simulations (MD). MD Simulations offer the possibility to study macroscopic properties such as the density of phonon states (PDOS), power spectra, infrared spectrum, water absorption and others. From this point of view, the present study focuses on the distinction between the phases of anatase and rutile TiO₂. The LAMMPS package is used to study both the structural properties by applying the radial distribution function (RDF) and the electromagnetic properties of these phases. Our efforts are focused on exploring the effect of temperature on the vibrational properties of TiO₂ anatase nanotubes and an in-depth analysis of how the phononic softening phenomenon affects TiO₂ nanostructures to improve the fundamental understanding in different dimensions and morphological configurations. A careful evaluation of the stability of TiO₂ nanolamines and nanotubes at different temperatures is performed, as well as the adsorption of water on the nanosurface of TiO₂, using three different water models. Full article

(This article belongs to the Special Issue Electrochemical Behavior and Application of Advanced Electrode Materials 2.0)

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Special Issue "Electrochemical Behavior and Application of Advanced Electrode Materials 2.0"

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