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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.
Physical Chemistry Chemical Physics ( IF 3.3 ) Pub Date : 2020-01-02 , DOI: 10.1039/c9cp04892h
Emilia Olsson 1 , Jonathon Cottom , Xavier Aparicio-Anglès , Nora H de Leeuw
Affiliation  

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.

中文翻译:

Sm0.75A0.25Co1-xMnxO2.88(A = Ca,Sr; x = 0.125,0.25)阴极材料的密度泛函理论和分子动力学研究相结合,用于下一代固体氧化物燃料电池。

固体氧化物燃料电池(SOFC)技术面临的主要挑战之一是需要开发能够在中等温度(500-800°C)下工作的材料,从而降低与SOFC相关的成本。在这里,研究了Sm0.75A0.25MnxCo1-xO2.88(A = Ca或Sr)作为潜在的新型阴极材料,以替代传统的镧锶锶锰酸盐作为中温SOFC。结合密度泛函理论计算和分子动力学模拟,评估了SOFC性能的关键参数,例如电子结构,电子和离子电导率以及热膨胀系数。
更新日期:2020-01-07
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