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First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

06 July 2020, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Calcium dodecahydro-closo-dodecaborate, CaB12H12, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by substitution of Ca with Al, Bi, or a number of trivalent rare-earth cations

Keywords

Ca Batteries
solid-state batteries
density functional theory

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Now Published

First-principles study of CaB12H12 as a potential solid-state conductor for Ca [opens in a new tab]
Julius Koettgen, Christopher J. Bartel, Jimmy-Xuan Shen, Kristin A. Persson, Gerbrand Ceder journal article
Physical Chemistry Chemical Physics , Volume 22, Issue 47
Online publication date: 2020

Version History

Jul 06, 2020 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.12612278.v1
D O I: 10.26434/chemrxiv.12612278.v1 [opens in a new tab]

Funding

Joint Center for Energy Storage Research

Author’s competing interest statement

This work was supported financially by the Volkswagen group.

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