Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors
LixFePO4 orthophosphates and fluorite- and pyrochlore-type zirconate materials are widely considered as functional compounds in energy storage devices, either as electrode or solid state electrolyte. These ceramic materials show enhanced cation exchange and anion conductivity properties that makes t...
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| Format: | Article |
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Frontiers Media S.A.
2021-03-01
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| Series: | Frontiers in Energy Research |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fenrg.2021.653542/full |
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| author | Piotr M. Kowalski Piotr M. Kowalski Zhengda He Zhengda He Oskar Cheong Oskar Cheong Oskar Cheong |
| author_facet | Piotr M. Kowalski Piotr M. Kowalski Zhengda He Zhengda He Oskar Cheong Oskar Cheong Oskar Cheong |
| author_sort | Piotr M. Kowalski |
| collection | DOAJ |
| description | LixFePO4 orthophosphates and fluorite- and pyrochlore-type zirconate materials are widely considered as functional compounds in energy storage devices, either as electrode or solid state electrolyte. These ceramic materials show enhanced cation exchange and anion conductivity properties that makes them attractive for various energy applications. In this contribution we discuss thermodynamic properties of LixFePO4 and yttria-stabilized zirconia compounds, including formation enthalpies, stability, and solubility limits. We found that at ambient conditions LixFePO4 has a large miscibility gap, which is consistent with existing experimental evidence. We show that cubic zirconia becomes stabilized with Y content of ~8%, which is in line with experimental observations. The computed activation energy of 0.92eV and ionic conductivity for oxygen diffusion in yttria-stabilized zirconia are also in line with the measured data, which shows that atomistic modeling can be applied for accurate prediction of key materials properties. We discuss these results with the existing simulation-based data on these materials produced by our group over the last decade. Last, but not least, we discuss similarities of the considered compounds in considering them as materials for energy storage and radiation damage resistant matrices for immobilization of radionuclides. |
| first_indexed | 2024-12-16T06:59:50Z |
| format | Article |
| id | doaj.art-ed9e0a62b8794caaa4c1673c74276bd0 |
| institution | Directory Open Access Journal |
| issn | 2296-598X |
| language | English |
| last_indexed | 2024-12-16T06:59:50Z |
| publishDate | 2021-03-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Energy Research |
| spelling | doaj.art-ed9e0a62b8794caaa4c1673c74276bd02022-12-21T22:40:12ZengFrontiers Media S.A.Frontiers in Energy Research2296-598X2021-03-01910.3389/fenrg.2021.653542653542Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic ConductorsPiotr M. Kowalski0Piotr M. Kowalski1Zhengda He2Zhengda He3Oskar Cheong4Oskar Cheong5Oskar Cheong6Forschungszentrum Jülich GmbH, Institute of Energy and Climate Research - IEK-13: Theory and Computation of Energy Materials, Jülich, GermanyJülich Aachen Research Alliance, JARA Energy & Center for Simulation and Data Science (CSD), Jülich, GermanyForschungszentrum Jülich GmbH, Institute of Energy and Climate Research - IEK-13: Theory and Computation of Energy Materials, Jülich, GermanyJülich Aachen Research Alliance, JARA Energy & Center for Simulation and Data Science (CSD), Jülich, GermanyForschungszentrum Jülich GmbH, Institute of Energy and Climate Research - IEK-13: Theory and Computation of Energy Materials, Jülich, GermanyJülich Aachen Research Alliance, JARA Energy & Center for Simulation and Data Science (CSD), Jülich, GermanyChair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, Aachen, GermanyLixFePO4 orthophosphates and fluorite- and pyrochlore-type zirconate materials are widely considered as functional compounds in energy storage devices, either as electrode or solid state electrolyte. These ceramic materials show enhanced cation exchange and anion conductivity properties that makes them attractive for various energy applications. In this contribution we discuss thermodynamic properties of LixFePO4 and yttria-stabilized zirconia compounds, including formation enthalpies, stability, and solubility limits. We found that at ambient conditions LixFePO4 has a large miscibility gap, which is consistent with existing experimental evidence. We show that cubic zirconia becomes stabilized with Y content of ~8%, which is in line with experimental observations. The computed activation energy of 0.92eV and ionic conductivity for oxygen diffusion in yttria-stabilized zirconia are also in line with the measured data, which shows that atomistic modeling can be applied for accurate prediction of key materials properties. We discuss these results with the existing simulation-based data on these materials produced by our group over the last decade. Last, but not least, we discuss similarities of the considered compounds in considering them as materials for energy storage and radiation damage resistant matrices for immobilization of radionuclides.https://www.frontiersin.org/articles/10.3389/fenrg.2021.653542/fullorthophosphatesatomistic simulations (ab-initio calculations)energy storage materialsceramicsthermodynamicssolid solution |
| spellingShingle | Piotr M. Kowalski Piotr M. Kowalski Zhengda He Zhengda He Oskar Cheong Oskar Cheong Oskar Cheong Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors Frontiers in Energy Research orthophosphates atomistic simulations (ab-initio calculations) energy storage materials ceramics thermodynamics solid solution |
| title | Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors |
| title_full | Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors |
| title_fullStr | Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors |
| title_full_unstemmed | Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors |
| title_short | Electrode and Electrolyte Materials From Atomistic Simulations: Properties of LixFEPO4 Electrode and Zircon-Based Ionic Conductors |
| title_sort | electrode and electrolyte materials from atomistic simulations properties of lixfepo4 electrode and zircon based ionic conductors |
| topic | orthophosphates atomistic simulations (ab-initio calculations) energy storage materials ceramics thermodynamics solid solution |
| url | https://www.frontiersin.org/articles/10.3389/fenrg.2021.653542/full |
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