Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations

Tang, Hanmei; Deng, Zhi; Lin, Zhuonan; Wang, Zhenbin; Chu, Iek-Heng; Chen, Chi; Zhu, Zhuoying; Zheng, Chen; Ong, Shyue Ping

doi:10.1021/acs.chemmater.7b04096

Title: Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations

Journal Article · Tue Dec 12 00:00:00 EST 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.7b04096· OSTI ID:1480080

^[1];

^[1]; Lin, Zhuonan ^[1];

^[1]; Chu, Iek-Heng ^[1]; Chen, Chi ^[1]; Zhu, Zhuoying ^[1]; Zheng, Chen ^[1];

^[1]

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

We present an exposition of first-principles approaches to elucidating interfacial reactions in all-solid-state sodium-ion batteries. We will demonstrate how thermodynamic approximations based on assumptions of fast alkali diffusion and multispecies equilibrium can be used to effectively screen combinations of Na-ion electrodes, solid electrolytes, and buffer oxides for electrochemical and chemical compatibility. We find that exchange reactions, especially between simple oxides and thiophosphate groups to form PO₄^3–, are the main cause of large driving forces for cathode/solid electrolyte interfacial reactions. A high reactivity with large volume changes is also predicted at the Na anode/solid electrolyte interface, while the Na₂Ti₃O₇ anode is predicted to be much more stable against a broad range of solid electrolytes. We identify several promising binary oxides, Sc₂O₃, SiO₂, TiO₂, ZrO₂, and HfO₂, that are similarly or more chemically compatible with most electrodes and solid electrolytes than the commonly used Al₂O₃ is. Finally, we show that ab initio molecular dynamics simulations of the NaCoO₂/Na₃PS₄ interface model predict that the formation of SO₄^2–-containing compounds and Na₃P is kinetically favored over the formation of PO₄^3–-containing compounds, in contrast to the predictions of the thermodynamic models. As a result, this work provides useful insights into materials selection strategies for enabling stable electrode/solid electrolyte interfaces, a critical bottleneck in designing all-solid-state sodium-ion batteries, and outlines several testable predictions for future experimental validation.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE; National Science Foundation (NSF)

Grant/Contract Number:: N00014-16-1-2621; ACI-1053575

OSTI ID:: 1480080

Journal Information:: Chemistry of Materials, Vol. 30, Issue 1; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 114 works

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