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arXiv · 1702.05520

The role of disorder in NaO$_2$ and its implications for Na-O$_2$ batteries

Oleg Sapunkov·Vikram Pande·Abhishek Khetan·Venkatasubramanian Viswanathan
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Abstract

We present a DFT study utilizing the Hubbard U correction to probe structural and magnetic disorder in $\mathrm{NaO_{2}}$, primary discharge product of Na-O$_2$ batteries. We show that $\mathrm{NaO_{2}}$ exhibits a large degree of rotational and magnetic disorder; a 3-body Ising Model is necessary to capture the subtle interplay of this disorder. MC simulations demonstrate that energetically favorable, FM phases near room temperature consist of alternating bands of orthogonally-oriented $\mathrm{O_{2}}$ dimers. We find that bulk structures are insulating, with a subset of FM structures showing a moderate gap ($<2$ eV) in one spin channel.

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Oleg Sapunkov, Vikram Pande, Abhishek Khetan, Venkatasubramanian Viswanathan. 2017-02-17. The role of disorder in NaO$_2$ and its implications for Na-O$_2$ batteries. https://doi.org/10.1021/acs.jpcc.8b04753

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