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Research Papers

# Lattice Boltzmann Simulation of Lithium Peroxide Formation in Lithium–Oxygen Battery

[+] Author and Article Information
M. Jithin

Energy Conversion and Storage Laboratory,
Department of Mechanical Engineering,
Indian Institute of Technology Kanpur,
Kanpur 208016, UP, India
e-mail: jithinm@iitk.ac.in

Malay K. Das

Associate Professor
Energy Conversion and Storage Laboratory,
Department of Mechanical Engineering,
Indian Institute of Technology Kanpur,
Kanpur 208016, UP, India
e-mail: mkdas@iitk.ac.in

Ashoke De

Associate Professor
Department of Aerospace Engineering,
Indian Institute of Technology Kanpur,
Kanpur 208016, UP, India
e-mail: ashoke@iitk.ac.in

1Corresponding author.

Manuscript received May 15, 2016; final manuscript received September 10, 2016; published online October 20, 2016. Assoc. Editor: Partha Mukherjee.

J. Electrochem. En. Conv. Stor. 13(3), 031003 (Oct 20, 2016) (10 pages) Paper No: JEECS-16-1066; doi: 10.1115/1.4034697 History: Received May 15, 2016; Revised September 10, 2016

## Abstract

Present research deals with multiphysics, pore-scale simulation of Li–O2 battery using multirelaxation time lattice Boltzmann method. A novel technique is utilized to generate an idealized electrode–electrolyte porous media from the known macroscopic variables. Present investigation focuses on the performance degradation of Li–O2 cell due to the blockage of the reaction sites via Li2O2 formation. Present simulations indicate that Li–air and Li–O2 batteries primarily suffer from mass transfer limitations. The study also emphasizes the importance of pore-scale simulations and shows that the morphology of the porous media has a significant impact on the cell performance. While lower porosity provides higher initial current, higher porosity maintains sustainable output.

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## Figures

Fig. 1

(a) Schematic diagram of geometry of cathode for validation case, (b) cell voltage versus specific capacity during operation of cell at current density of 0.0065 A/m2, (c) oxygen concentration distribution during operation, (d) electric potential distribution during operation, (e) current density distribution during operation, (f) Li2O2 distribution after cell has stopped working, (g) cell voltage versus specific capacity for different average current densities, and (h) cell voltage versus specific capacity for different ORR rate constants

Fig. 2

(a) Schematic of the geometry assumed to be array of circular cylinders. (b) Comparison of result obtained after the assumption of uniform potential in the electrode with the validation case.

Fig. 3

Cell performance for a specific surface area of 300 m2/gc. Contours of (a) oxygen concentration, (b) current density, (c) Li2O2 layer thickness, (d) electric potential distribution, (e) variation of average oxygen concentration along the depth of the electrode, and (f) variation of average current density with specific capacity.

Fig. 4

Distribution of current density is shown in (a), (b), and (c) and Li2O2 deposition is shown in (d), (e), and (f) at different stages of discharge for Vop = 2.6 V. (a) and (d) are at 50% discharge; (b) and (e) are at 75% discharge; (c) and (f) are at 95% discharge.

Fig. 5

Influence of operating voltage on the cell performance: (a) average current density versus specific capacity, (b) average oxygen concentration along the depth of the electrode, (c) and (d) distribution of oxygen concentration, (e) and (f) distribution of current density, and (g) and (h) distribution of Li2O2 layer thickness

Fig. 6

Cell performance for varying diffusivity values at Vop = 2.6 V: (a) average current density versus specific capacity, (b) average oxygen concentration along the depth of the electrode, and (c) and (d) distribution of oxygen concentration

Fig. 7

Comparison of simulation results for different oxygen concentrations at vop = 2.6 V: (a) average current density versus specific capacity, (b) average oxygen concentration along the depth of the electrode, (c) distribution of current density, and (d) current density versus specific capacity for varying mass diffusivities at low oxygen concentration

Fig. 8

(a) Variation in porosity with particle size; comparison for different porous media particle size values, (b) average current density versus specific capacity, (c) and (d) distribution of oxygen concentration, and (e) and (f) distribution of current density

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