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Title: Optimizing Discharge Capacity of Li-O 2 Batteries by Design of Air-Electrode Porous Structure: Multifidelity Modeling and Optimization

We develop a new mathematical framework to study the optimal design of air electrode microstructures for lithium-oxygen (Li-O2) batteries. It can eectively reduce the number of expensive experiments for testing dierent air-electrodes, thereby minimizing the cost in the design of Li-O2 batteries. The design parameters to characterize an air-electrode microstructure include the porosity, surface-to-volume ratio, and parameters associated with the pore-size distribution. A surrogate model (also known as response surface) for discharge capacity is rst constructed as a function of these design parameters. The surrogate model is accurate and easy to evaluate such that an optimization can be performed based on it. In particular, a Gaussian process regression method, co-kriging, is employed due to its accuracy and eciency in predicting high-dimensional responses from a combination of multidelity data. Specically, a small amount of data from high-delity simulations are combined with a large number of data obtained from computationally ecient low-delity simulations. The high-delity simulation is based on a multiscale modeling approach that couples the microscale (pore-scale) and macroscale (device-scale) models. Whereas, the low-delity simulation is based on an empirical macroscale model. The constructed response surface provides quantitative understanding and prediction about how air electrode microstructures aect the discharge performance ofmore » Li-O2 batteries. The succeeding sensitivity analysis via Sobol indices and optimization via genetic algorithm ultimately oer a reliable guidance on the optimal design of air electrode microstructures. The proposed mathematical framework can be generalized to investigate other new energy storage techniques and materials.« less
Authors:
 [1] ;  [2] ;  [2] ;  [2]
  1. Univ. of Wisconsin, Madison, WI (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Report Number(s):
PNNL-SA-123847
Journal ID: ISSN 0013-4651; KJ0401000
Grant/Contract Number:
AC05-76RL01830
Type:
Accepted Manuscript
Journal Name:
Journal of the Electrochemical Society
Additional Journal Information:
Journal Volume: 164; Journal Issue: 11; Journal ID: ISSN 0013-4651
Publisher:
The Electrochemical Society
Research Org:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE
OSTI Identifier:
1422334

Pan, Wenxiao, Yang, Xiu, Bao, Jie, and Wang, Michelle. Optimizing Discharge Capacity of Li-O 2 Batteries by Design of Air-Electrode Porous Structure: Multifidelity Modeling and Optimization. United States: N. p., Web. doi:10.1149/2.0511711jes.
Pan, Wenxiao, Yang, Xiu, Bao, Jie, & Wang, Michelle. Optimizing Discharge Capacity of Li-O 2 Batteries by Design of Air-Electrode Porous Structure: Multifidelity Modeling and Optimization. United States. doi:10.1149/2.0511711jes.
Pan, Wenxiao, Yang, Xiu, Bao, Jie, and Wang, Michelle. 2017. "Optimizing Discharge Capacity of Li-O 2 Batteries by Design of Air-Electrode Porous Structure: Multifidelity Modeling and Optimization". United States. doi:10.1149/2.0511711jes. https://www.osti.gov/servlets/purl/1422334.
@article{osti_1422334,
title = {Optimizing Discharge Capacity of Li-O 2 Batteries by Design of Air-Electrode Porous Structure: Multifidelity Modeling and Optimization},
author = {Pan, Wenxiao and Yang, Xiu and Bao, Jie and Wang, Michelle},
abstractNote = {We develop a new mathematical framework to study the optimal design of air electrode microstructures for lithium-oxygen (Li-O2) batteries. It can eectively reduce the number of expensive experiments for testing dierent air-electrodes, thereby minimizing the cost in the design of Li-O2 batteries. The design parameters to characterize an air-electrode microstructure include the porosity, surface-to-volume ratio, and parameters associated with the pore-size distribution. A surrogate model (also known as response surface) for discharge capacity is rst constructed as a function of these design parameters. The surrogate model is accurate and easy to evaluate such that an optimization can be performed based on it. In particular, a Gaussian process regression method, co-kriging, is employed due to its accuracy and eciency in predicting high-dimensional responses from a combination of multidelity data. Specically, a small amount of data from high-delity simulations are combined with a large number of data obtained from computationally ecient low-delity simulations. The high-delity simulation is based on a multiscale modeling approach that couples the microscale (pore-scale) and macroscale (device-scale) models. Whereas, the low-delity simulation is based on an empirical macroscale model. The constructed response surface provides quantitative understanding and prediction about how air electrode microstructures aect the discharge performance of Li-O2 batteries. The succeeding sensitivity analysis via Sobol indices and optimization via genetic algorithm ultimately oer a reliable guidance on the optimal design of air electrode microstructures. The proposed mathematical framework can be generalized to investigate other new energy storage techniques and materials.},
doi = {10.1149/2.0511711jes},
journal = {Journal of the Electrochemical Society},
number = 11,
volume = 164,
place = {United States},
year = {2017},
month = {1}
}

Works referenced in this record:

Effect of the size-selective silver clusters on lithium peroxide morphology in lithium–oxygen batteries
journal, September 2014
  • Lu, Jun; Cheng, Lei; Lau, Kah Chun
  • Nature Communications, Vol. 5, Article No. 4895
  • DOI: 10.1038/ncomms5895

Mechanisms of Morphological Evolution of Li2O2 Particles during Electrochemical Growth
journal, March 2013
  • Mitchell, Robert R.; Gallant, Betar M.; Shao-Horn, Yang
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 7, p. 1060-1064
  • DOI: 10.1021/jz4003586