Hybrid quantum-classical treatment of lithium ion transfer reactions at graphite-electrolyte interfaces

Jie He; Le Yang; Jun Huang; Wei Li Song; Hao Sen Chen

doi:10.1016/j.jpowsour.2023.232880

Hybrid quantum-classical treatment of lithium ion transfer reactions at graphite-electrolyte interfaces

Jie He
, Le Yang
, Jun Huang
, Wei Li Song
, Hao Sen Chen^*

^*Corresponding author for this work

Institute of Advanced Structure Technology

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

Ion intercalation and deintercalation (IID) reactions in rechargeable metal-ion batteries are affected by the electrochemical double layer (EDL) at solid-liquid interfaces. Yet, EDL effects on the kinetics of IID reactions are less considered. Here, we develop a hybrid quantum-classical model for IID reactions at graphite-electrolyte interfaces that accounts for the coupling of ion and electron transfer processes, and the influence of the inhomogeneous local EDL environment. The model is employed to understand how the structural deformation of the graphite electrode, the electric potential, and the solvent dipole moment shape the kinetics of IID reactions.

Original language	English
Article number	232880
Journal	Journal of Power Sources
Volume	564
DOIs	https://doi.org/10.1016/j.jpowsour.2023.232880
Publication status	Published - 30 Apr 2023

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Electric double layer
Hybrid quantum-classical model
Ion intercalation and deintercalation reaction
Mechano-electrochemical effects

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10.1016/j.jpowsour.2023.232880

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title = "Hybrid quantum-classical treatment of lithium ion transfer reactions at graphite-electrolyte interfaces",

abstract = "Ion intercalation and deintercalation (IID) reactions in rechargeable metal-ion batteries are affected by the electrochemical double layer (EDL) at solid-liquid interfaces. Yet, EDL effects on the kinetics of IID reactions are less considered. Here, we develop a hybrid quantum-classical model for IID reactions at graphite-electrolyte interfaces that accounts for the coupling of ion and electron transfer processes, and the influence of the inhomogeneous local EDL environment. The model is employed to understand how the structural deformation of the graphite electrode, the electric potential, and the solvent dipole moment shape the kinetics of IID reactions.",

keywords = "Electric double layer, Hybrid quantum-classical model, Ion intercalation and deintercalation reaction, Mechano-electrochemical effects",

author = "Jie He and Le Yang and Jun Huang and Song, \{Wei Li\} and Chen, \{Hao Sen\}",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

year = "2023",

month = apr,

day = "30",

doi = "10.1016/j.jpowsour.2023.232880",

language = "English",

volume = "564",

journal = "Journal of Power Sources",

issn = "0378-7753",

publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Hybrid quantum-classical treatment of lithium ion transfer reactions at graphite-electrolyte interfaces

AU - He, Jie

AU - Yang, Le

AU - Huang, Jun

AU - Song, Wei Li

AU - Chen, Hao Sen

PY - 2023/4/30

Y1 - 2023/4/30

N2 - Ion intercalation and deintercalation (IID) reactions in rechargeable metal-ion batteries are affected by the electrochemical double layer (EDL) at solid-liquid interfaces. Yet, EDL effects on the kinetics of IID reactions are less considered. Here, we develop a hybrid quantum-classical model for IID reactions at graphite-electrolyte interfaces that accounts for the coupling of ion and electron transfer processes, and the influence of the inhomogeneous local EDL environment. The model is employed to understand how the structural deformation of the graphite electrode, the electric potential, and the solvent dipole moment shape the kinetics of IID reactions.

AB - Ion intercalation and deintercalation (IID) reactions in rechargeable metal-ion batteries are affected by the electrochemical double layer (EDL) at solid-liquid interfaces. Yet, EDL effects on the kinetics of IID reactions are less considered. Here, we develop a hybrid quantum-classical model for IID reactions at graphite-electrolyte interfaces that accounts for the coupling of ion and electron transfer processes, and the influence of the inhomogeneous local EDL environment. The model is employed to understand how the structural deformation of the graphite electrode, the electric potential, and the solvent dipole moment shape the kinetics of IID reactions.

KW - Electric double layer

KW - Hybrid quantum-classical model

KW - Ion intercalation and deintercalation reaction

KW - Mechano-electrochemical effects

UR - https://www.scopus.com/pages/publications/85149271187

U2 - 10.1016/j.jpowsour.2023.232880

DO - 10.1016/j.jpowsour.2023.232880

M3 - Article

AN - SCOPUS:85149271187

SN - 0378-7753

VL - 564

JO - Journal of Power Sources

JF - Journal of Power Sources

M1 - 232880

ER -

Hybrid quantum-classical treatment of lithium ion transfer reactions at graphite-electrolyte interfaces

Abstract

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Keywords

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