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Investigate Energy Related Materials Using Advanced Modelling Techniques

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A special issue of Energies (ISSN 1996-1073). This special issue belongs to the section "D1: Advanced Energy Materials".

Deadline for manuscript submissions: closed (11 November 2019) | Viewed by 7496

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Special Issue Information

Dear Colleagues,

Growing energy demand for the next-generation of high capacity energy storage systems depends on the discovery of a novel class of materials exhibiting high energy density, low cost, high abundance and environmental friendliness. A broad range of materials have been examined to address the challenges identified in energy storge devices such as batteries and solid oxide fuel cells. Major breakthroughs in new materials are still crucial to improve the performance of the devices required for large-scale applications. A greater fundamental understanding of new classes of materials is necessary to optimise the performance of the devices.

Advanced computational modelling techniques have played a significant role in the experimental characterisation and the prediction of novel materials and their properties. Advanced modelling techniques—including interatomic potential-based methods and electronic structure methods have the ability to examine defect chemistry, ion transport, nanostructures, and surfaces—which are often difficult to explore through experiments. This Special Issue will focus on the fundemental understanding of energy-related materials using advanced computational modelling techniques.

Prof. Alexander Chroneos
Dr. Navaratnarajah Kuganathan
Guest Editors

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Keywords

battery materials
SOFC materials
electronic structure methods
atomistic simulations

Published Papers (2 papers)

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Research

10 pages, 3638 KiB

Open AccessArticle

Defect, Diffusion and Dopant Properties of NaNiO₂: Atomistic Simulation Study

by Ruwani Kaushalya, Poobalasuntharam Iyngaran, Navaratnarajah Kuganathan and Alexander Chroneos

Energies 2019, 12(16), 3094; https://doi.org/10.3390/en12163094 - 12 Aug 2019

Cited by 15 | Viewed by 3597

Abstract

Sodium nickelate, NaNiO₂, is a candidate cathode material for sodium ion batteries due to its high volumetric and gravimetric energy density. The use of atomistic simulation techniques allows the examination of the defect energetics, Na-ion diffusion and dopant properties within the crystal. Here, we show that the lowest energy intrinsic defect process is the Na-Ni anti-site. The Na Frenkel, which introduces Na vacancies in the lattice, is found to be the second most favourable defect process and this process is higher in energy only by 0.16 eV than the anti-site defect. Favourable Na-ion diffusion barrier of 0.67 eV in the ab plane indicates that the Na-ion diffusion in this material is relatively fast. Favourable divalent dopant on the Ni site is Co²⁺ that increases additional Na, leading to high capacity. The formation of Na vacancies can be facilitated by doping Ti⁴⁺ on the Ni site. The promising isovalent dopant on the Ni site is Ga³⁺. Full article

(This article belongs to the Special Issue Investigate Energy Related Materials Using Advanced Modelling Techniques)

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Graphical abstract

11 pages, 5226 KiB

Open AccessArticle

Defect Process, Dopant Behaviour and Li Ion Mobility in the Li₂MnO₃ Cathode Material

by Navaratnarajah Kuganathan, Efstratia N. Sgourou, Yerassimos Panayiotatos and Alexander Chroneos

Energies 2019, 12(7), 1329; https://doi.org/10.3390/en12071329 - 07 Apr 2019

Cited by 12 | Viewed by 3464

Abstract

Lithium manganite, Li₂MnO₃, is an attractive cathode material for rechargeable lithium ion batteries due to its large capacity, low cost and low toxicity. We employed well-established atomistic simulation techniques to examine defect processes, favourable dopants on the Mn site and lithium ion diffusion pathways in Li₂MnO₃. The Li Frenkel, which is necessary for the formation of Li vacancies in vacancy-assisted Li ion diffusion, is calculated to be the most favourable intrinsic defect (1.21 eV/defect). The cation intermixing is calculated to be the second most favourable defect process. High lithium ionic conductivity with a low activation energy of 0.44 eV indicates that a Li ion can be extracted easily in this material. To increase the capacity, trivalent dopants (Al³⁺, Co³⁺, Ga³⁺, Sc³⁺, In³⁺, Y³⁺, Gd³⁺ and La³⁺) were considered to create extra Li in Li₂MnO₃. The present calculations show that Al³⁺ is an ideal dopant for this strategy and that this is in agreement with the experiential study of Al-doped Li₂MnO₃. The favourable isovalent dopants are found to be the Si⁴⁺ and the Ge⁴⁺ on the Mn site. Full article

(This article belongs to the Special Issue Investigate Energy Related Materials Using Advanced Modelling Techniques)

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