Computational study of the mixed B-site perovskite SmBxCo1−xO3−d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes
Olsson, Emilia, Cottom, Jonathon, Aparicio-Anglès, Xavier, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (01.01.2019)
Published in Physical chemistry chemical physics : PCCP (01.01.2019)
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Counterintuitive Adsorption of [PW11O39]7– on Au(100)
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Structural and Electrochemical Property Correlations of Metallic Nitride Endohedral Metallofullerenes
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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, Emilia, Cottom, Jonathon, Aparicio-Anglès, Xavier, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (2020)
Published in Physical chemistry chemical physics : PCCP (2020)
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A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1-xAxCoO3 and Sm1-xAxCoO3-x/2 (A = Ba2+, Ca2+, Sr2+, and x = 0.25, 0.5) as intermediate temperature SOFC cathodes
Olsson, Emilia, Aparicio-Anglès, Xavier, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (2017)
Published in Physical chemistry chemical physics : PCCP (2017)
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Combined density functional theory and molecular dynamics study of SmACoMnO (A = Ca, Sr; = 0.125, 0.25) cathode material for next generation solid oxide fuel cell
Olsson, Emilia, Cottom, Jonathon, Aparicio-Anglès, Xavier, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (02.01.2020)
Published in Physical chemistry chemical physics : PCCP (02.01.2020)
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Combined density functional theory and molecular dynamics study of Sm 0.75 A 0.25 Co 1-x Mn x O 2.88 (A = Ca, Sr; x = 0.125, 0.25) cathode material for next generation solid oxide fuel cell
Olsson, Emilia, Cottom, Jonathon, Aparicio-Anglès, Xavier, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (02.01.2020)
Published in Physical chemistry chemical physics : PCCP (02.01.2020)
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A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1−xAxCoO3 and Sm1−xAxCoO3−x/2 (A = Ba2+, Ca2+, Sr2+, and x = 0.25, 0.5) as intermediate temperature SOFC cathodesElectronic supplementary information (ESI) available: Calculated and experimental lattice parameters for cubic and orthorhombic SmCoO3, as well as Sm2O3 using interatomic potentials (Table S1), a description of the Goldschmidt factor and its calculated values (Table S2), the relative energ
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Computational study of the mixed B-site perovskite SmB x Co 1-x O 3-d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes
Olsson, Emilia, Cottom, Jonathon, Aparicio-Anglès, Xavier, de Leeuw, Nora H
Published in Physical chemistry chemical physics : PCCP (08.05.2019)
Published in Physical chemistry chemical physics : PCCP (08.05.2019)
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Journal Article
Computational study of the mixed B-site perovskite SmBxCo1−xO3−d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodesElectronic supplementary information (ESI) available: Summary of the interatomic potential parameters used for the calculation of thermal expansion coefficients (Table S1), a graphical representation of the different magnetic structures investigated in the main article (Fig. S1), a description on how to obtain chemical potential phase diagrams and link this to t
Olsson, Emilia, Cottom, Jonathon, Aparicio-Anglès, Xavier, de Leeuw, Nora H
Year of Publication 08.05.2019
Year of Publication 08.05.2019
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