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: data

Sm0.75A0.25MnxCo1-xO2.88 (A = Ca, or Sr, x=0.125, or 0.25) 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 electronic structure, electronic and ionic conductivity were evaluated. The data described here are the ASCII files containing the Bader charges, magnetic moments, partial density of states, electronic conductivity at different temperatures, mean square displacement that forms the base of the oxygen diffusion coefficients, and oxygen migration activation energy. Calculations of the ionic conductivities from the oxygen diffusion coefficients are also included. Calculations were carried out using the Vienna Ab Initio Simulation Package (VASP), and DL_POLY 4 as outlined in the manuscript.Research results based upon these data are published at DOI: 10.1039/c9cp04892h

对Sm0.75A0.25MnxCo1-xO2.88（其中A为Ca或Sr，x取值为0.125或0.25）作为新型阴极材料进行深入研究，旨在替代传统用于中温固体氧化物燃料电池（SOFCs）的镧-锶锰酸锂。本研究结合密度泛函理论计算与分子动力学模拟，对材料的电子结构、电子及离子电导率进行了评估。所描述的数据包括ASCII文件，其中包含Bader电荷、磁矩、部分态密度、不同温度下的电子电导率、形成氧扩散系数基础的平均平方位移以及氧迁移活化能。此外，还包含了从氧扩散系数计算得到的离子电导率。所有计算均采用维也纳从头算模拟软件包（VASP）及DL_POLY 4软件进行，具体方法详见论文。基于这些数据的研究成果已发表，DOI为10.1039/c9cp04892h。