Modelling bulk and surface characteristics of cubic CeO2, Gd2O3, and gadolinium-doped ceria using a partial charge framework

The development and characterization of materials for solid oxide fuel cells (SOFC) is an important step towards sustainable energy technologies. This present study models cubic CeO2, Gd2O3, and gadolinium-doped ceria (GDC) using newly constructed interaction potentials based on a partial atom charg...

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Published inPhysical chemistry chemical physics : PCCP Vol. 26; no. 18; pp. 13814 - 13825
Main Authors Gallmetzer, Josef M, Gamper, Jakob, Purtscher, Felix R S, Hofer, Thomas S
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 08.05.2024
Subjects
Bulk density
Cerium gadolinium oxides
Cerium oxides
Density functional theory
Diffusion coefficient
Energy technology
Fluid dynamics
Gadolinium
Gadolinium oxides
Interaction models
Liquid-solid interfaces
Molecular dynamics
Oxygen
Physical simulation
Quantum mechanics
Solid oxide fuel cells
Surface properties
Surface stability
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Summary:The development and characterization of materials for solid oxide fuel cells (SOFC) is an important step towards sustainable energy technologies. This present study models cubic CeO2, Gd2O3, and gadolinium-doped ceria (GDC) using newly constructed interaction potentials based on a partial atom charge framework. The interaction model was validated by comparing the structural properties with experimental reference data, which were found to be in good agreement. Validation of the potential model was conducted considering the surface stability of CeO2 and Gd2O3. Additionally, the accuracy of the novel potential model was assessed by comparing the oxygen diffusion coefficient in GDCn (n = 4–15) and the associated activation energy. The results demonstrate that the novel potential model is capable of describing the oxygen diffusion in GDC. In addition, this study compares the vibrational properties of the bulk with density functional theory (DFT) calculations, using a harmonic frequency analysis that avoids the need for computationally expensive quantum mechanical molecular dynamics (QM MD) simulations. The potential is compatible with a reactive water model, thus providing a framework for the simulation of solid–liquid interfaces.
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ISSN:1463-9076
1463-9084
DOI:10.1039/d3cp05053j