Alkaline Earth Metal Ions Dynamics in Mixed Ionic-Electronic Conductors of Graphite Intercalation Compounds DOI
Mengyuan Zhu, Jianfu Li,

Mengxin Lu

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 28, 2025

Materials that effectively facilitate the transport of ionic and electronic charges are crucial for advancing technological innovations in next-generation energy storage devices. This work proposed a new class high-performance mixed ionic-electronic conductors (MIECs) graphite intercalation compounds with composition XC6 (X = {Ca, Sr, Ba}) using molecular dynamics based on machine learning force fields combined first-principles calculations. The calculated mean squared displacement radial distribution functions indicate CaC6, SrC6, BaC6 transition to superionic state at temperatures 1500, 1800, 2100 K, respectively. Alkaline earth metal cations can diffuse through two pathways via vacancy migration mechanism: they either move across carbon-carbon covalent bonds or migrate position above carbon atom, subsequently diffusing center an adjacent hexagon. Additionally, these materials exhibit high conductivity excellent thermal mechanical stability. results suggest introduction defects regulates temperature, CaC6 10% achieves approximately 0.05 S cm-1 550 K. We provide prospect from perspective ion design advanced MIECs as high-temperature-resistant electrodes interface improvement materials.

Language: Английский

Alkaline Earth Metal Ions Dynamics in Mixed Ionic-Electronic Conductors of Graphite Intercalation Compounds DOI
Mengyuan Zhu, Jianfu Li,

Mengxin Lu

et al.

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 28, 2025

Materials that effectively facilitate the transport of ionic and electronic charges are crucial for advancing technological innovations in next-generation energy storage devices. This work proposed a new class high-performance mixed ionic-electronic conductors (MIECs) graphite intercalation compounds with composition XC6 (X = {Ca, Sr, Ba}) using molecular dynamics based on machine learning force fields combined first-principles calculations. The calculated mean squared displacement radial distribution functions indicate CaC6, SrC6, BaC6 transition to superionic state at temperatures 1500, 1800, 2100 K, respectively. Alkaline earth metal cations can diffuse through two pathways via vacancy migration mechanism: they either move across carbon-carbon covalent bonds or migrate position above carbon atom, subsequently diffusing center an adjacent hexagon. Additionally, these materials exhibit high conductivity excellent thermal mechanical stability. results suggest introduction defects regulates temperature, CaC6 10% achieves approximately 0.05 S cm-1 550 K. We provide prospect from perspective ion design advanced MIECs as high-temperature-resistant electrodes interface improvement materials.

Language: Английский

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