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 - Olsson E, Cottom J, Aparicio-Angles X, et al. (2019). Cardiff University. 10.17035/d.2019.0086840493. Cathodes Electrode Fuel cell engineering Fuel cell electrodes Fuel Cells - Solid Oxide Electronic Properties Ionic conductivity Perovskites Computational chemistry Materials Sciences - Porth Ymchwil

Teitl: 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

Dyfyniad
Olsson E, Cottom J, Aparicio-Angles X, et al. (2019). 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. Cardiff University. https://doi.org/10.17035/d.2019.0086840493

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Dull Mynediad: Bydd https://doi.org/10.17035/d.2019.0086840493 yn mynd â chi i dudalen storio ar gyfer y set ddata hon, lle byddwch chi’n gallu lawrlwytho'r data neu ddod o hyd i ragor o wybodaeth mynediad, fel y bo'n briodol.

Crewyr y Set Ddata o Brifysgol Caerdydd

De Leeuw, Nora

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2019

Fformat y data: .txt

Meddalwedd ofynnol: Any text editor.

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit

DOI : 10.17035/d.2019.0086840493

DOI URL: http://doi.org/10.17035/d.2019.0086840493

Disgrifiad

Sm_0.75A_0.25MnxCo₁_-_xO_2.88 (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

Allweddeiriau

Cathode materials, Computational Chemistry, Conductivity, Energy Materials, Oxygen Diffusion, Solid oxide fuel cells

Meysydd Ymchwil

1 o 2

Prosiectau Cysylltiedig

Energy materials: Computational solutions (01.02.2015 - 19.05.2019)