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Title: Atomic layer deposition in porous electrodes: A pore-scale modeling study

Abstract

Coating porous electrodes of Li-ion batteries with functional materials by atomic layer deposition (ALD) can enhance their capacity stability. Because of the complex microstructure of the porous electrodes, predicting the required exposure time of the precursors for achieving a desired coating and the coating characteristics for a given exposure time remains difficult. Here, a three-dimensional (3D) pore-scale lattice Boltzmann model is developed to investigate the reactive transport processes during the ALD of reconstructed electrodes and to assess the accuracy of one-dimensional (1D) mean-field models. The effects of the hierarchical structure of pores and their connectivity on the coating process of ALD are investigated and the detailed coating characteristics in the electrodes are resolved. Electrodes with smaller pore sizes requires a longer exposure time to achieve full coating. At the same depth within an electrode, the smaller pores are coated more slowly than the wider pores (especially at high Damkohler numbers) and the coating speed of well-connected pores are faster than that of poorly connected pores. Furthermore, simulations also reveal that the 1D mean-field model can capture the average coating characteristics reasonably well when pores in the electrodes are well connected but may perform poorly if the pores are poorly connected.

Authors:
 [1];  [2];  [3]; ORCiD logo [4];  [3];  [2]
  1. Xi'an Jiaotong Univ., Xi'an (China); Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States); Nanyang Technological Univ. (Singapore)
  2. Xi'an Jiaotong Univ., Xi'an (China)
  3. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
  4. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1532726
Report Number(s):
LA-UR-19-22957
Journal ID: ISSN 1385-8947
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Chemical Engineering Journal
Additional Journal Information:
Journal Volume: 378; Journal Issue: C; Journal ID: ISSN 1385-8947
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
Energy Sciences; Porous electrodes; Atomic layer deposition; Reactive transport; Secondary pores; Pore connectivity

Citation Formats

Fang, Wen -Zhen, Tang, Yu -Qing, Ban, Chunmei, Kang, Qinjun, Qiao, Rui, and Tao, Wen -Quan. Atomic layer deposition in porous electrodes: A pore-scale modeling study. United States: N. p., 2019. Web. doi:10.1016/j.cej.2019.122099.
Fang, Wen -Zhen, Tang, Yu -Qing, Ban, Chunmei, Kang, Qinjun, Qiao, Rui, & Tao, Wen -Quan. Atomic layer deposition in porous electrodes: A pore-scale modeling study. United States. doi:10.1016/j.cej.2019.122099.
Fang, Wen -Zhen, Tang, Yu -Qing, Ban, Chunmei, Kang, Qinjun, Qiao, Rui, and Tao, Wen -Quan. Fri . "Atomic layer deposition in porous electrodes: A pore-scale modeling study". United States. doi:10.1016/j.cej.2019.122099.
@article{osti_1532726,
title = {Atomic layer deposition in porous electrodes: A pore-scale modeling study},
author = {Fang, Wen -Zhen and Tang, Yu -Qing and Ban, Chunmei and Kang, Qinjun and Qiao, Rui and Tao, Wen -Quan},
abstractNote = {Coating porous electrodes of Li-ion batteries with functional materials by atomic layer deposition (ALD) can enhance their capacity stability. Because of the complex microstructure of the porous electrodes, predicting the required exposure time of the precursors for achieving a desired coating and the coating characteristics for a given exposure time remains difficult. Here, a three-dimensional (3D) pore-scale lattice Boltzmann model is developed to investigate the reactive transport processes during the ALD of reconstructed electrodes and to assess the accuracy of one-dimensional (1D) mean-field models. The effects of the hierarchical structure of pores and their connectivity on the coating process of ALD are investigated and the detailed coating characteristics in the electrodes are resolved. Electrodes with smaller pore sizes requires a longer exposure time to achieve full coating. At the same depth within an electrode, the smaller pores are coated more slowly than the wider pores (especially at high Damkohler numbers) and the coating speed of well-connected pores are faster than that of poorly connected pores. Furthermore, simulations also reveal that the 1D mean-field model can capture the average coating characteristics reasonably well when pores in the electrodes are well connected but may perform poorly if the pores are poorly connected.},
doi = {10.1016/j.cej.2019.122099},
journal = {Chemical Engineering Journal},
issn = {1385-8947},
number = C,
volume = 378,
place = {United States},
year = {2019},
month = {6}
}

Journal Article:
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This content will become publicly available on June 28, 2020
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