First-Principles Prediction of Potentials and Space-Charge Layers in All-Solid-State Batteries

Swift, Michael W.; Qi, Yue

doi:10.1103/physrevlett.122.167701

Title: First-Principles Prediction of Potentials and Space-Charge Layers in All-Solid-State Batteries

Journal Article · Tue Apr 23 00:00:00 EDT 2019 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.122.167701· OSTI ID:1658626

Swift, Michael W. ^[1]; Qi, Yue ^[1]

Michigan State University, East Lansing, MI (United States)

As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential profiles in SSBs and apply the model to the Li/LiPON/Li_xCoO₂ system. The model predicts interfacial potential drops driven by both electron transfer and Li⁺ space-charge layers that vary with the SSB’s state of charge. Furthermore, the results suggest a lower electronic ionization potential in the solid electrolyte favors Li⁺ transport, leading to higher discharge power.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Nanostructures for Electrical Energy Storage (NEES); Univ. of Maryland, College Park, MD (United States)

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

Grant/Contract Number:: SC0001160

OSTI ID:: 1658626

Alternate ID(s):: OSTI ID: 1508442; OSTI ID: 1610542

Journal Information:: Physical Review Letters, Vol. 122, Issue 16; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 53 works

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Title: First-Principles Prediction of Potentials and Space-Charge Layers in All-Solid-State Batteries

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