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Combined density functional theory and molecular dynamics study of Sm0.75A0.25Co1−xMnxO2.88 (A = Ca, Sr; x = 0.125, 0.25) cathode material for next generation solid oxide fuel cell

Olsson, E; Cottom, J; Aparicio-Anglès, X; de Leeuw, NH; (2020) Combined density functional theory and molecular dynamics study of Sm0.75A0.25Co1−xMnxO2.88 (A = Ca, Sr; x = 0.125, 0.25) cathode material for next generation solid oxide fuel cell. Physical Chemistry Chemical Physics , 22 pp. 692-699. 10.1039/c9cp04892h. Green open access

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Abstract

One of the main challenges facing solid oxide fuel cell (SOFC) technology is the need to develop materials capable of functioning at intermediate temperatures (500-800 °C), thereby reducing the costs associated with SOFCs. Here, Sm0.75A0.25MnxCo1-xO2.88 (A = Ca, or Sr) is investigated as a potential new cathode material to substitute the traditional lanthanum-strontium manganate for intermediate temperature SOFCs. Using a combination of density functional theory calculations and molecular dynamics simulations, the crucial parameters for SOFC performance, such as the electronic structure, electronic and ionic conductivity, and thermal expansion coefficient, were evaluated. An evaluation of the results illustrates that the conductivity and thermal match of the materials with the electrolyte is dramatically improved with respect to the existing state-of-the-art.

Type: Article
Title: Combined density functional theory and molecular dynamics study of Sm0.75A0.25Co1−xMnxO2.88 (A = Ca, Sr; x = 0.125, 0.25) cathode material for next generation solid oxide fuel cell
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c9cp04892h
Publisher version: http://doi.org/10.1039/c9cp04892h
Language: English
Additional information: Copyright : Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/10088583
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