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Thermodynamic stability of LaMnO3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst

Thermodynamic stability of LaMnO3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst
Thermodynamic stability of LaMnO3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst
The phase stability of LaMnO3 with respect to its competing oxides is studied using hybrid-exchange density functional theory (DFT) as implemented in CRYSTAL09. The underpinning DFT total-energy calculations are embedded in a thermodynamic framework that takes optimal advantage of error cancellation within DFT. It has been found that by using the ab initio thermodynamic techniques described here, the standard Gibbs formation energies can be calculated to a significantly greater accuracy than was previously reported (a mean error of 1.6% with a maximum individual error of ?3.0%). This is attributed to both the methodology for isolating the chemical potentials of the reference states, as well as the use of the Becke, three-parameter, Lee-Yang-Parr (B3LYP) functional to thoroughly investigate the ground-state energetics of the competing oxides.
1550-235X
85137
Ahmad, E.A.
3c798d0e-d511-4972-aa26-6c2cc5222948
Liborio, L.
f4d729f6-b0d8-4653-a918-282ea1aed28c
Kramer, D.
1faae37a-fab7-4edd-99ee-ae4c30d3cde4
Mallia, G.
fe9957f3-28c0-4a86-9153-03b369b25afd
Kucernak, A.R.
ccd04048-9fc0-4ded-a121-3dbd9a34480a
Harrison, N.M.
e40abf85-bc7e-4153-8f21-79e086c28ac3
Ahmad, E.A.
3c798d0e-d511-4972-aa26-6c2cc5222948
Liborio, L.
f4d729f6-b0d8-4653-a918-282ea1aed28c
Kramer, D.
1faae37a-fab7-4edd-99ee-ae4c30d3cde4
Mallia, G.
fe9957f3-28c0-4a86-9153-03b369b25afd
Kucernak, A.R.
ccd04048-9fc0-4ded-a121-3dbd9a34480a
Harrison, N.M.
e40abf85-bc7e-4153-8f21-79e086c28ac3

Ahmad, E.A., Liborio, L., Kramer, D., Mallia, G., Kucernak, A.R. and Harrison, N.M. (2011) Thermodynamic stability of LaMnO3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst. Physical Review B, 84 (8), 85137. (doi:10.1103/PhysRevB.84.085137).

Record type: Article

Abstract

The phase stability of LaMnO3 with respect to its competing oxides is studied using hybrid-exchange density functional theory (DFT) as implemented in CRYSTAL09. The underpinning DFT total-energy calculations are embedded in a thermodynamic framework that takes optimal advantage of error cancellation within DFT. It has been found that by using the ab initio thermodynamic techniques described here, the standard Gibbs formation energies can be calculated to a significantly greater accuracy than was previously reported (a mean error of 1.6% with a maximum individual error of ?3.0%). This is attributed to both the methodology for isolating the chemical potentials of the reference states, as well as the use of the Becke, three-parameter, Lee-Yang-Parr (B3LYP) functional to thoroughly investigate the ground-state energetics of the competing oxides.

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Submitted date: 18 April 2011
Published date: 30 August 2011
Organisations: Engineering Mats & Surface Engineerg Gp

Identifiers

Local EPrints ID: 195875
URI: https://eprints.soton.ac.uk/id/eprint/195875
ISSN: 1550-235X
PURE UUID: ebd2649c-b5e6-42ad-9865-25b5cba72393

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Date deposited: 30 Aug 2011 15:30
Last modified: 18 Jul 2017 11:24

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