Solid 3D Li–S Battery Design via Stacking 2D Conductive Microporous Coordination Polymers and Amorphous Li–S Layers
Abstract
To make a lithium-sulfur (Li-S) battery practical, not only high gravimetric energy capacity is important, but also high volumetric energy capacity will be required. The currently explored Li-S cathode designs often deploy systems with liquid electrolyte infiltration, hence with relatively low volumetric capacity. In the current study, we theoretically test a compact solid three-dimensional (3D) design (more like a Li-ion battery cathode than a conventional Li-S cathode) consisted of a sandwich structure alternating between the two-dimensional (2D) Mn-hexaaminobenzene-based coordination polymer (2D Mn-HAB-CP) layer and the amorphous Li-S layer. We study the theoretical limits for both its gravimetric and volumetric energy capacity, as well as its structural stability and Li diffusion within the cathode system. To study the Li diffusion within an amorphous system, we also develop a pull-atom molecular dynamics (PA-MD) to calculate the barrier heights of such disordered systems. We reveal the mechanism that determines the Li diffusion in the amorphous layer of the system. Overall, we find such a 3D solid Li-S cathode can be practical, with sufficient large gravimetric and volumetric energy capacity, as well as the Li diffusion constant. It also solves many other common Li-S cathode problems, from Li polysulfide dissolution to electrical insulating, andmore »
- Authors:
-
[1];
[1];
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1782141
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 32; Journal Issue: 5; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; diffusion; layers; lithiation
Citation Formats
Gao, Guoping, Zheng, Fan, and Wang, Lin-Wang. Solid 3D Li–S Battery Design via Stacking 2D Conductive Microporous Coordination Polymers and Amorphous Li–S Layers. United States: N. p., 2020.
Web. doi:10.1021/acs.chemmater.9b04852.
Gao, Guoping, Zheng, Fan, & Wang, Lin-Wang. Solid 3D Li–S Battery Design via Stacking 2D Conductive Microporous Coordination Polymers and Amorphous Li–S Layers. United States. https://doi.org/10.1021/acs.chemmater.9b04852
Gao, Guoping, Zheng, Fan, and Wang, Lin-Wang. Thu .
"Solid 3D Li–S Battery Design via Stacking 2D Conductive Microporous Coordination Polymers and Amorphous Li–S Layers". United States. https://doi.org/10.1021/acs.chemmater.9b04852. https://www.osti.gov/servlets/purl/1782141.
@article{osti_1782141,
title = {Solid 3D Li–S Battery Design via Stacking 2D Conductive Microporous Coordination Polymers and Amorphous Li–S Layers},
author = {Gao, Guoping and Zheng, Fan and Wang, Lin-Wang},
abstractNote = {To make a lithium-sulfur (Li-S) battery practical, not only high gravimetric energy capacity is important, but also high volumetric energy capacity will be required. The currently explored Li-S cathode designs often deploy systems with liquid electrolyte infiltration, hence with relatively low volumetric capacity. In the current study, we theoretically test a compact solid three-dimensional (3D) design (more like a Li-ion battery cathode than a conventional Li-S cathode) consisted of a sandwich structure alternating between the two-dimensional (2D) Mn-hexaaminobenzene-based coordination polymer (2D Mn-HAB-CP) layer and the amorphous Li-S layer. We study the theoretical limits for both its gravimetric and volumetric energy capacity, as well as its structural stability and Li diffusion within the cathode system. To study the Li diffusion within an amorphous system, we also develop a pull-atom molecular dynamics (PA-MD) to calculate the barrier heights of such disordered systems. We reveal the mechanism that determines the Li diffusion in the amorphous layer of the system. Overall, we find such a 3D solid Li-S cathode can be practical, with sufficient large gravimetric and volumetric energy capacity, as well as the Li diffusion constant. It also solves many other common Li-S cathode problems, from Li polysulfide dissolution to electrical insulating, and structure instabilities.},
doi = {10.1021/acs.chemmater.9b04852},
journal = {Chemistry of Materials},
number = 5,
volume = 32,
place = {United States},
year = {Thu Feb 06 00:00:00 EST 2020},
month = {Thu Feb 06 00:00:00 EST 2020}
}
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