Fundamentals of energy storage from first principles simulations: Challenges and opportunities
Efficient electrochemical energy storage and conversion require high performance electrodes, electrolyte or catalyst materials. In this contribution we discuss the simulation-based effort made by Institute of Energy and Climate Research at Forschungszentrum Jülich (IEK-13) and partner institutions a...
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2023-01-01
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| Series: | Frontiers in Energy Research |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fenrg.2022.1096190/full |
| _version_ | 1797955350309109760 |
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| author | Piotr M. Kowalski Piotr M. Kowalski Thomas Bornhake Thomas Bornhake Thomas Bornhake Oskar Cheong Oskar Cheong Oskar Cheong Noah Dohrmann Andre Luiz Koch Liston Shannon Kimberly Potts Alison Shad Rebekka Tesch Rebekka Tesch Rebekka Tesch Yin-Ying Ting Yin-Ying Ting Yin-Ying Ting |
| author_facet | Piotr M. Kowalski Piotr M. Kowalski Thomas Bornhake Thomas Bornhake Thomas Bornhake Oskar Cheong Oskar Cheong Oskar Cheong Noah Dohrmann Andre Luiz Koch Liston Shannon Kimberly Potts Alison Shad Rebekka Tesch Rebekka Tesch Rebekka Tesch Yin-Ying Ting Yin-Ying Ting Yin-Ying Ting |
| author_sort | Piotr M. Kowalski |
| collection | DOAJ |
| description | Efficient electrochemical energy storage and conversion require high performance electrodes, electrolyte or catalyst materials. In this contribution we discuss the simulation-based effort made by Institute of Energy and Climate Research at Forschungszentrum Jülich (IEK-13) and partner institutions aimed at improvement of computational methodologies and providing molecular level understanding of energy materials. We focus on discussing correct computation of electronic structure, oxidation states and related redox reactions, phase transformation in doped oxides and challenges in computation of surface chemical reactions on oxides and metal surfaces in presence of electrolyte. Particularly, in the scope of this contribution we present new simulated data on Ni/Co and Am/U-bearing oxides, and Pb, Au and Ag metal surface materials. The computed results are combined with the available experimental data for thoughtful analysis of the computational methods performance. |
| first_indexed | 2024-04-10T23:32:51Z |
| format | Article |
| id | doaj.art-68b2cf14dbd34718ab6823a24d31463b |
| institution | Directory Open Access Journal |
| issn | 2296-598X |
| language | English |
| last_indexed | 2024-04-10T23:32:51Z |
| publishDate | 2023-01-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Energy Research |
| spelling | doaj.art-68b2cf14dbd34718ab6823a24d31463b2023-01-12T04:37:03ZengFrontiers Media S.A.Frontiers in Energy Research2296-598X2023-01-011010.3389/fenrg.2022.10961901096190Fundamentals of energy storage from first principles simulations: Challenges and opportunitiesPiotr M. Kowalski0Piotr M. Kowalski1Thomas Bornhake2Thomas Bornhake3Thomas Bornhake4Oskar Cheong5Oskar Cheong6Oskar Cheong7Noah Dohrmann8Andre Luiz Koch Liston9Shannon Kimberly Potts10Alison Shad11Rebekka Tesch12Rebekka Tesch13Rebekka Tesch14Yin-Ying Ting15Yin-Ying Ting16Yin-Ying Ting17Forschungszentrum 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, 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, GermanyDepartment of Chemistry, University of Chicago, Chicago, IL, United StatesDepartment of Chemistry, Princeton University, Princeton, NJ, United StatesForschungszentrum Jülich GmbH, Institute of Energy and Climate Research—IEK-6: Nuclear Waste Management, Jülich, GermanyWalter Scott Jr. College of Engineering, Colorado State University, Fort Collins, CO, United StatesForschungszentrum 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, 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, GermanyEfficient electrochemical energy storage and conversion require high performance electrodes, electrolyte or catalyst materials. In this contribution we discuss the simulation-based effort made by Institute of Energy and Climate Research at Forschungszentrum Jülich (IEK-13) and partner institutions aimed at improvement of computational methodologies and providing molecular level understanding of energy materials. We focus on discussing correct computation of electronic structure, oxidation states and related redox reactions, phase transformation in doped oxides and challenges in computation of surface chemical reactions on oxides and metal surfaces in presence of electrolyte. Particularly, in the scope of this contribution we present new simulated data on Ni/Co and Am/U-bearing oxides, and Pb, Au and Ag metal surface materials. The computed results are combined with the available experimental data for thoughtful analysis of the computational methods performance.https://www.frontiersin.org/articles/10.3389/fenrg.2022.1096190/fullatomistic simulationsenergy materialselectronic structureelectrodes for batteriesthermodynamicselectrolyte |
| spellingShingle | Piotr M. Kowalski Piotr M. Kowalski Thomas Bornhake Thomas Bornhake Thomas Bornhake Oskar Cheong Oskar Cheong Oskar Cheong Noah Dohrmann Andre Luiz Koch Liston Shannon Kimberly Potts Alison Shad Rebekka Tesch Rebekka Tesch Rebekka Tesch Yin-Ying Ting Yin-Ying Ting Yin-Ying Ting Fundamentals of energy storage from first principles simulations: Challenges and opportunities Frontiers in Energy Research atomistic simulations energy materials electronic structure electrodes for batteries thermodynamics electrolyte |
| title | Fundamentals of energy storage from first principles simulations: Challenges and opportunities |
| title_full | Fundamentals of energy storage from first principles simulations: Challenges and opportunities |
| title_fullStr | Fundamentals of energy storage from first principles simulations: Challenges and opportunities |
| title_full_unstemmed | Fundamentals of energy storage from first principles simulations: Challenges and opportunities |
| title_short | Fundamentals of energy storage from first principles simulations: Challenges and opportunities |
| title_sort | fundamentals of energy storage from first principles simulations challenges and opportunities |
| topic | atomistic simulations energy materials electronic structure electrodes for batteries thermodynamics electrolyte |
| url | https://www.frontiersin.org/articles/10.3389/fenrg.2022.1096190/full |
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