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Investigate Energy Related Materials Using Advanced Modelling Techniques

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 8566

Special Issue Editors


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Guest Editor
Department of Electrical and Computer Engineering, University of Thessaly, 382 21 Volos, Greece
Interests: materials for solid oxide fuel cells (SOFC); batteries and nanoelectronic materials
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Department of Materials, Imperial College London, London SW7 2AZ, UK
Interests: battery materials; nanomaterials; electrodes; fuel cells; nuclear material
Special Issues, Collections and Topics in MDPI journals

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

Manuscript Submission Information

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Keywords

  • battery materials
  • SOFC materials
  • electronic structure methods
  • atomistic simulations

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Published Papers (2 papers)

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Research

10 pages, 3638 KiB  
Article
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 4080
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 [...] Read more.
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
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11 pages, 5226 KiB  
Article
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 - 7 Apr 2019
Cited by 12 | Viewed by 3982
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 [...] Read more.
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
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