Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 7, Issue 47, Pages 26966-26974Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9ta09321d
Keywords
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Funding
- National Research Foundation of Korea (NRF) - Korea government (MSIT) [2018R1A5A1025224]
- National Research Foundation of Korea (NRF) - Korea government (MSIP) [2017R1A2A1A17069397]
- National Research Foundation of Korea [2018R1A5A1025224, 2017R1A2A1A17069397] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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alpha-MnO2 is considered as an attractive cathode material for lithium, sodium and magnesium-ion battery applications because of its relatively large [2 x 2] tunnel, high discharge capacity, environmental benignity and low cost. Therefore, understanding the electrochemical properties of alpha-MnO2 for eco-friendly trivalent aluminum-ion battery is of great research interest. Herein, we presented a theoretical study of Al insertion into alpha-MnO2 using first principles calculations based on the density functional theory. We found that Al insertion into alpha-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 alpha-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 alpha-MnO2 for performance improvement were also discussed. Our study may provide an insight and pave the way for further applications of alpha-MnO2 as an electrode material and potential insertion host for aluminum-ion batteries.
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