First-principles study of positron interface states in graphene-stacked LiCoO2 Cathodes

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F25%3A10508261" target="_blank" >RIV/00216208:11320/25:10508261 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=TGy1jDYBCs" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=TGy1jDYBCs</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.electacta.2025.146128" target="_blank" >10.1016/j.electacta.2025.146128</a>

Result language
angličtina
Original language name
First-principles study of positron interface states in graphene-stacked LiCoO2 Cathodes
Original language description
Carbon nanostructures play a crucial role in improving the performance of rechargeable Li-ion batteries by forming LiCoO2/C interfaces. In this work, we employ two-component density functional theory calculations to investigate the electronic properties of these interfaces. Our study demonstrates that positrons confined at the interface serve as effective probes of buried interfaces in the cathodes. We further reveal that different Li-termination can affect the positron interface states. Moreover, positron annihilation calculations show significant overlap with both LiCoO2 and carbon orbitals, and the momentum distribution indicates a clearly shift toward the low-momentum region, primarily driven by the contributions from O-2p and C-2p orbitals. These findings establish a theoretical framework for future positron experiments, supporting the development of advanced energy materials for batteries and catalysis.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
<a href="/en/project/LM2023054" target="_blank" >LM2023054: e-Infrastructure CZ</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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