Issue 47, 2019

First principles calculations study of α-MnO2 as a potential cathode for Al-ion battery application

Abstract

α-MnO2 is considered as an attractive cathode material for lithium, sodium and magnesium-ion battery applications because of its relatively large [2 × 2] tunnel, high discharge capacity, environmental benignity and low cost. Therefore, understanding the electrochemical properties of α-MnO2 for eco-friendly trivalent aluminum-ion battery is of great research interest. Herein, we presented a theoretical study of Al insertion into α-MnO2 using first principles calculations based on the density functional theory. We found that Al insertion into α-MnO2 proceeded through 4 insertion stages. The average calculated voltage was found to be 1.55 V. Moreover, our calculations suggested the structural distortion of α-MnO2 upon Al insertion even in the dilute limit of insertion. In addition, the electronic properties of the Al-inserted phases and the effect of the metal doping strategy in α-MnO2 for performance improvement were also discussed. Our study may provide an insight and pave the way for further applications of α-MnO2 as an electrode material and potential insertion host for aluminum-ion batteries.

Graphical abstract: First principles calculations study of α-MnO2 as a potential cathode for Al-ion battery application

Supplementary files

Article information

Article type
Paper
Submitted
24 Aug 2019
Accepted
09 Nov 2019
First published
11 Nov 2019

J. Mater. Chem. A, 2019,7, 26966-26974

First principles calculations study of α-MnO2 as a potential cathode for Al-ion battery application

M. H. Alfaruqi, S. Islam, J. Lee, J. Jo, V. Mathew and J. Kim, J. Mater. Chem. A, 2019, 7, 26966 DOI: 10.1039/C9TA09321D

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