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Title: Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. Here, the scope of this review includes the monovalent lithium- and sodium-ion chemistries that are currently of the most commercial interest.
Authors:
 [1] ; ORCiD logo [2] ; ORCiD logo [1]
  1. Univ. of California, San Diego, La Jolla, CA (United States)
  2. Univ. of Maryland, College Park, MD (United States)
Publication Date:
Grant/Contract Number:
SC0012118
Type:
Accepted Manuscript
Journal Name:
NPG Asia Materials (Online)
Additional Journal Information:
Journal Name: NPG Asia Materials (Online); Journal Volume: 8; Journal Issue: 3; Journal ID: ISSN 1884-4057
Publisher:
Nature Publishing Group Asia
Research Org:
Univ. of California, San Diego, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE
OSTI Identifier:
1310543

Deng, Zhi, Mo, Yifei, and Ong, Shyue Ping. Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries. United States: N. p., Web. doi:10.1038/am.2016.7.
Deng, Zhi, Mo, Yifei, & Ong, Shyue Ping. Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries. United States. doi:10.1038/am.2016.7.
Deng, Zhi, Mo, Yifei, and Ong, Shyue Ping. 2016. "Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries". United States. doi:10.1038/am.2016.7. https://www.osti.gov/servlets/purl/1310543.
@article{osti_1310543,
title = {Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries},
author = {Deng, Zhi and Mo, Yifei and Ong, Shyue Ping},
abstractNote = {The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. Here, the scope of this review includes the monovalent lithium- and sodium-ion chemistries that are currently of the most commercial interest.},
doi = {10.1038/am.2016.7},
journal = {NPG Asia Materials (Online)},
number = 3,
volume = 8,
place = {United States},
year = {2016},
month = {3}
}