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Goddard, William A., III (2021) Batteries. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 1177-1181. ISBN 978-3-030-18777-4.

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The current state of development in battery technology is not adequate for modern needs in renewable energy. Li-ion batteries provide the greatest capacity, but Li metal anodes can lead to dendrite growth and catastrophic failure. We can reduce this by pulse charging, but this slows the charging rate [#1056, 1117, 1133]. To reduce the danger of dendrite growth, we can use polymer [#1016] or ionic liquid electrolytes, but this decreases the Li mobility. We can replace Li anode with Na, but this reduces capacity (see [#1168]). We can use other electrodes but this generally reduces capacity [1154, 1098, 1046, 1068]. These are all areas that we have modeled at the atomistic level with some success in understanding some of the issues. The most important area for the theory is to understand may be the nature of the solid–electrolyte interface (SEI). The Li-ions and Li metal electrode react with the electrolyte to produce the SEI, which must play an essential role in charging and discharging since the ions must be transported through this layer and then must be desolvated as they are deposited on the Li metal surface. We have used QM to characterize the SEI for the Li electrode-ionic liquid interface.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.
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Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210126-154635775
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107735
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 00:25
Last Modified:16 Nov 2021 19:05

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