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A DFT study on nanocones, nanotubes (4,0), nanosheets and fullerene C60 as anodes in Mg-ion batteries

AuthorsVessally, E.; Alkorta, Ibon ; Ahmadi, S.; Mohammadi, R.; Hosseinian, A.
Issue Date2019
PublisherRoyal Society of Chemistry (UK)
CitationRSC Advances 9: 853-862 (2019)
AbstractIn this article, we studied the interactions between Mg atom and Mg ion and four nanostructures, including a nanocone, nanotube (4,0), nanosheet, and C nanocage, to obtain the cell voltages (V) for Mg-ion batteries (MIBs). Total energy, geometry optimization, frontier molecular orbital (FMO) and density of states (DOS) analyses have been performed using the ωB97XD level of theory and the 6-31G(d) basis set. The DFT calculations clarified that the changes in energy adsorption between Mg ion and the nanostructures, E, are in the order tube > cone > sheet > cage. However, V for the nanocone is the highest. The changes in V of the MIBs are in the order cone > tube > sheet > cage. This study theoretically considers the possibilities of Mg as an anode in batteries due to its high V values.
Publisher version (URL)http://dx.doi.org/10.1039/c8ra06031b
Identifiersdoi: 10.1039/c8ra06031b
issn: 2046-2069
Appears in Collections:(IQM) Artículos
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