Batteries

Special Issue Editor

Dr. Hao Liu

E-Mail Website
Guest Editor

Centre for Clean Energy Technology, School of Mathematical and Physical Sciences, Faculty of Science, University of Technology Sydney, P.O. Box 123, Broadway, Sydney, NSW 2007, Australia
Interests: electrochemistry and energy storage; nanostructured materials and their applications in the fields of rechargeable lithium batteries, supercapacitors, gas sensors and fuel cells
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Currently, the rechargeable lithium-ion battery is generally considered to be the best battery for EVs, as a compromise between the advantages and drawbacks among various traditional battery candidates (e.g., fuel cells, solar cells, lead-acid, Ni-Cd and Ni-MH batteries). However, the application of lithium-ion battery is limited owing to some practical challenges such as high cost (e.g., lithium and cobalt raw resources), low energy/power density for high rate application, and intrinsic safety risk using organic electrolyte. Therefore, it is crucial to develop novel materials and technologies beyond the lithium-ion batteries with low price, high energy/power density, and reliable safety.

In this Special Issue, potential topics include, but are not limited to:

Sodium ion batteries;
Lithium sulfur batteries;
Metal air batteries;
Solid state batteries;
Supercapacitors;
Fuel cells.

Dr. Hao Liu
Guest Editor

Manuscript Submission Information

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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.

Related Special Issue

Published Papers (1 paper)

Research

15 pages, 4083 KiB

Open AccessArticle

DFT Simulations Investigating the Trapping of Sulfides by 1T-Li_xMoS₂ and 1T-Li_xMoS₂/Graphene Hybrid Cathodes in Li-S Batteries

by Shumaila Babar, Elaheh Hojaji, Qiong Cai and Constantina Lekakou

Batteries 2024, 10(4), 124; https://doi.org/10.3390/batteries10040124 - 05 Apr 2024

Viewed by 624

Abstract

The aim of this study is to investigate new materials that can be employed as cathode hosts in Li-S batteries, which would be able to overcome the effect of the shuttling of soluble polysulfides and maximize the battery capacity and energy density. Density functional theory (DFT) simulations are used to determine the adsorption energy of lithium sulfides in two types of cathode hosts: lithiated 1T-MoS₂ (1T-Li_xMoS₂) and hybrid 1T-Li_xMoS₂/graphene. Initial simulations of lithiated 1T-MoS₂ structures led to the selection of an optimized 1T-Li_0.75MoS₂ structure, which was utilized for the formation of an optimized 1T-Li_0.75MoS₂ bilayer and a hybrid 1T-Li_0.75MoS₂/graphene bilayer structure. It was found that all sulfides exhibited super-high adsorption energies in the interlayer inside the 1T-Li_0.75MoS₂ bilayer and very good adsorption energy values in the interlayer inside the hybrid 1T-Li_0.75MoS₂/graphene bilayer. The placement of sulfides outside each type of bilayer, over the 1T-Li_0.75MoS₂ surface, yielded good adsorption energies in the range of −2 to −3.8 eV, which are higher than those over a 1T-MoS₂ substrate. Full article

(This article belongs to the Special Issue Emerging Materials and Technologies for Post-Lithium-Ion Batteries—2nd Edition)

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