Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries

Lacivita, Valentina; Wang, Yan; Bo, Shou -Hang; Ceder, Gerbrand

doi:10.1039/c8ta10498k

Title: Ab initio investigation of the stability of electrolyte/electrode interfaces in all-solid-state Na batteries

Journal Article · 10 February 2019 · Journal of Materials Chemistry. A

DOI: https://doi.org/10.1039/c8ta10498k · OSTI ID:1571994

^[1];

^[2]; Bo, Shou -Hang ^[3]; Ceder, Gerbrand ^[4]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Samsung Research America, Burlington, MA (United States)
Univ. of Michigan—Shanghai Jiao Tong Univ. Joint Inst., Shanghai (China)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)

All-solid-state batteries show great potential for achieving high energy density with less safety problems; however, (electro)chemical issues at the solid electrolyte/electrode interface may severely limit their performance. In this work, the electrochemical stability and chemical reactivity of a wide range of potential Na solid-state electrolyte chemistries were investigated using density functional theory calculations. In general, lower voltage limits are predicted for both the reduction and oxidation of Na compounds compared with those of their Li counterparts. The lower reduction limits for the Na compounds indicate their enhanced cathodic stability as well as the possibility of stable sodium metal cycling against a number of oxides and borohydrides. With increasing Na content (or chemical potential), improved cathodic stability but also reduced anodic stability are observed. An increase in the oxidation voltage is shown for Na polyanion systems, including borohydrides, NaSICON-type oxides, and aluminates, due to the covalent stabilization of the anions. In addition, the oxides exhibit remarkable chemical stability when in contact with various cathode materials (layered transition metal oxides and fluorophosphates), whereas the chalcogenides predictably display narrow electrochemical windows and high chemical reactivity. Our findings indicate some promising candidates for solid-state conductors and/or protective coating materials to enable the operation of high-energy-density all-solid-state Na batteries.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1571994

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 14 Vol. 7; ISSN JMCAET; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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