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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/LM2023054" target="_blank" >LM2023054: e-Infrastruktura CZ</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Electrochimica Acta

ISSN

0013-4686

e-ISSN

1873-3859

Svazek periodika

526

Číslo periodika v rámci svazku

20 June 2025

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

5

Strana od-do

146128

Kód UT WoS článku

001466680500001

EID výsledku v databázi Scopus

2-s2.0-105001858370