Rechargeable Alkali-Ion Battery Materials: Theory and Computation

Van der Ven, Anton; Deng, Zhi; Banerjee, Swastika; Ong, Shyue Ping

doi:10.1021/acs.chemrev.9b00601

Title: Rechargeable Alkali-Ion Battery Materials: Theory and Computation

Journal Article · Wed Feb 05 00:00:00 EST 2020 · Chemical Reviews

DOI:https://doi.org/10.1021/acs.chemrev.9b00601· OSTI ID:1802421

Van der Ven, Anton ^[1]; Deng, Zhi ^[2]; Banerjee, Swastika ^[2];

^[2]

Univ. of California, Santa Barbara, CA (United States)
Univ. of California San Diego, La Jolla, CA (United States)

Since its development in the 1970s, the rechargeable alkali-ion battery has proven to be a truly transformative technology, providing portable energy storage for devices ranging from small portable electronics to sizable electric vehicles. Here, we present a review of modern theoretical and computational approaches to the study and design of rechargeable alkali-ion battery materials. Additionally, starting from fundamental thermodynamics and kinetics phenomenological equations, we rigorously derive the theoretical relationships for key battery properties, such as voltage, capacity, alkali diffusivity, and other electrochemically relevant computable quantities. We then present an overview of computational techniques for the study of rechargeable alkali-ion battery materials, followed by a critical review of the literature applying these techniques to yield crucial insights into battery operation and performance. Finally, we provide perspectives on outstanding challenges and opportunities in the theory and computation of rechargeable alkali-ion battery materials.

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Research Organization:: State Univ. of New York (SUNY), Albany, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0012583

OSTI ID:: 1802421

Journal Information:: Chemical Reviews, Vol. 120, Issue 14; ISSN 0009-2665

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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