A computation study on the interplay between surface morphology and electrochemical performance of patterned thin film electrodes for Li-ion batteries

Research output: Research - peer-reviewArticle

Abstract

Recent experiments illustrate that the morphology of the electrode surface impacts the voltage - capacity curves and long term cycling performance of Li-ion batteries. The present study systematically explores the role of the electrode surface morphology and uncertainties in the reactions that occur during electrochemical cycling, by performing kinetic Monte Carlo (kMC) simulations using the lattice Boltzmann method (LBM). This allows encoding of the inherent stochasticity at discrete microscale reaction events over the deterministic mean field reaction dynamics that occur in Li-ion cells. The electrodes are taken to be dense thin films whose surfaces are patterned with conical, trapezoidal, dome-shaped, or pillar-shaped structures. It is shown that the inherent perturbations in the reactions together with the characteristics of the electrode surface configuration can significantly improve battery performance, mainly because patterned surfaces, as opposed to flat surfaces, result in a smaller voltage drop. The most efficient pattern was the trapezoidal, which is consistent with experimental evidence on Si patterned electrodes.

LanguageEnglish (US)
Pages504-515
Number of pages12
JournalJournal of Power Sources
Volume360
DOIs
StatePublished - Aug 31 2017

Fingerprint

electric batteries
electrodes
thin films
ions
Surface morphology
Thin films
Electrodes
Lithium-ion batteries
cycles
electric potential
domes
microbalances
flat surfaces
coding
perturbation
kinetics
curves
configurations
cells
simulation

Keywords

  • Electrode surface patterning
  • Kinetic Monte Carlo simulation
  • Lattice Boltzmann method
  • Li-ion battery
  • Stochasticity

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Energy Engineering and Power Technology
  • Physical and Theoretical Chemistry
  • Electrical and Electronic Engineering

Cite this

@article{fb410bc8ea904e8caa23e80cc396de52,
title = "A computation study on the interplay between surface morphology and electrochemical performance of patterned thin film electrodes for Li-ion batteries",
abstract = "Recent experiments illustrate that the morphology of the electrode surface impacts the voltage - capacity curves and long term cycling performance of Li-ion batteries. The present study systematically explores the role of the electrode surface morphology and uncertainties in the reactions that occur during electrochemical cycling, by performing kinetic Monte Carlo (kMC) simulations using the lattice Boltzmann method (LBM). This allows encoding of the inherent stochasticity at discrete microscale reaction events over the deterministic mean field reaction dynamics that occur in Li-ion cells. The electrodes are taken to be dense thin films whose surfaces are patterned with conical, trapezoidal, dome-shaped, or pillar-shaped structures. It is shown that the inherent perturbations in the reactions together with the characteristics of the electrode surface configuration can significantly improve battery performance, mainly because patterned surfaces, as opposed to flat surfaces, result in a smaller voltage drop. The most efficient pattern was the trapezoidal, which is consistent with experimental evidence on Si patterned electrodes.",
keywords = "Electrode surface patterning, Kinetic Monte Carlo simulation, Lattice Boltzmann method, Li-ion battery, Stochasticity",
author = "Sourav Gur and Frantziskonis, {George N.} and Aifantis, {Katerina E.}",
year = "2017",
month = "8",
doi = "10.1016/j.jpowsour.2017.05.014",
volume = "360",
pages = "504--515",
journal = "Journal of Power Sources",
issn = "0378-7753",
publisher = "Elsevier",

}

TY - JOUR

T1 - A computation study on the interplay between surface morphology and electrochemical performance of patterned thin film electrodes for Li-ion batteries

AU - Gur,Sourav

AU - Frantziskonis,George N.

AU - Aifantis,Katerina E.

PY - 2017/8/31

Y1 - 2017/8/31

N2 - Recent experiments illustrate that the morphology of the electrode surface impacts the voltage - capacity curves and long term cycling performance of Li-ion batteries. The present study systematically explores the role of the electrode surface morphology and uncertainties in the reactions that occur during electrochemical cycling, by performing kinetic Monte Carlo (kMC) simulations using the lattice Boltzmann method (LBM). This allows encoding of the inherent stochasticity at discrete microscale reaction events over the deterministic mean field reaction dynamics that occur in Li-ion cells. The electrodes are taken to be dense thin films whose surfaces are patterned with conical, trapezoidal, dome-shaped, or pillar-shaped structures. It is shown that the inherent perturbations in the reactions together with the characteristics of the electrode surface configuration can significantly improve battery performance, mainly because patterned surfaces, as opposed to flat surfaces, result in a smaller voltage drop. The most efficient pattern was the trapezoidal, which is consistent with experimental evidence on Si patterned electrodes.

AB - Recent experiments illustrate that the morphology of the electrode surface impacts the voltage - capacity curves and long term cycling performance of Li-ion batteries. The present study systematically explores the role of the electrode surface morphology and uncertainties in the reactions that occur during electrochemical cycling, by performing kinetic Monte Carlo (kMC) simulations using the lattice Boltzmann method (LBM). This allows encoding of the inherent stochasticity at discrete microscale reaction events over the deterministic mean field reaction dynamics that occur in Li-ion cells. The electrodes are taken to be dense thin films whose surfaces are patterned with conical, trapezoidal, dome-shaped, or pillar-shaped structures. It is shown that the inherent perturbations in the reactions together with the characteristics of the electrode surface configuration can significantly improve battery performance, mainly because patterned surfaces, as opposed to flat surfaces, result in a smaller voltage drop. The most efficient pattern was the trapezoidal, which is consistent with experimental evidence on Si patterned electrodes.

KW - Electrode surface patterning

KW - Kinetic Monte Carlo simulation

KW - Lattice Boltzmann method

KW - Li-ion battery

KW - Stochasticity

UR - http://www.scopus.com/inward/record.url?scp=85021049800&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85021049800&partnerID=8YFLogxK

U2 - 10.1016/j.jpowsour.2017.05.014

DO - 10.1016/j.jpowsour.2017.05.014

M3 - Article

VL - 360

SP - 504

EP - 515

JO - Journal of Power Sources

T2 - Journal of Power Sources

JF - Journal of Power Sources

SN - 0378-7753

ER -