| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Proft, Frank De
Vrije Universiteit Brussel
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2023Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamicscitations
- 2020The role of hydrogen bond donor and water content on the electrochemical reduction of Ni2+ from solvents - an experimental and modelling studycitations
- 2019The Fingerprint of Aromaticity and Molecular Topology on the Photophysical Properties of Octaphyrinscitations
- 2018Toward the Design of Bithermoelectric Switchescitations
- 2018Heavier pnictinidene gold(I) complexescitations
- 2017A Computational Study on the role of Noncovalent Interactions in the stability of Polymer/Graphene Nanocompositescitations
- 2017Molecular Dynamics Simulations of the Structure and the Morphology of Graphene/Polymer Nanocompositescitations
- 2015Reactivity of bis(organoamino)phosphanes with magnesium(II) compounds.citations
- 2013Inducing aromaticity patterns and tuning the electronic transport of zigzag graphene nanoribbons via edge designcitations
- 2012Monomeric organoantimony(III) sulphide and selenide with terminal Sb-E bond (E = S, Se). Synthesis, structure and theoretical consideration
- 2010Click-Triazole N2 Coordination to Transition-Metal Ions Is Assisted by a Pendant Pyridine Substituent
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article
Assessing the Reactivity of the Na3PS4 Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics
Abstract
<p>Rechargeable batteries play a central role in the global shift from fossil fuels to renewable energy. Since the commercial introduction of lithium-ion batteries in the early 1990s, recent progress is focused on the development of solid-state materials and new battery chemistries. Specifically, solid-state sodium ion batteries are an attractive alternative alongside lithium-based rechargeable batteries, with improvements in safety, lifespan, sustainability, and price. Critical to the battery performance are electrode-electrolyte interfaces since undesirable side-reactions often proceed between electrode and electrolyte materials. In addition, atomistic or electronic-level knowledge on the reactions at the interface is limited due to technical difficulties of experimental observation. Computational studies on interfacial reactivity, such as first-principles techniques, have also long been limited by computational limitations. Recent advances using neural-network potential molecular dynamics simulations are allowing significantly larger systems and longer timescales to be simulated at a significantly reduced computational cost without loss of accuracy. In this study, the chemical stability of the glass-ceramic Na<sub>3</sub>PS<sub>4</sub> solid-state electrolyte with the sodium metal electrode is investigated through a combined total trajectory analysis computational and experimental approach. PS<sub>4</sub> groups in the Na<sub>3</sub>PS<sub>4</sub> material were found to decompose sequentially into PS<sub>3</sub>, PS<sub>2</sub>, PS, and phosphide and sulfide species through the insertion of sodium atoms. Whereas the decomposition is thermodynamically favored, it is kinetically hindered due to steric effects in the PS<sub>3</sub> intermediate. Machine learning-assisted analysis was found to be able to visualize the reactivity tendencies of individual element types. The formed SEI layer exhibited a good chemical stability and a low electronic conductivity. These findings provide new design principles to optimize and develop new solid-state electrolytes with an increased chemical stability toward the sodium metal electrode.</p>