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

ABSTRACT: In this article, we studied the interactions between Mg atom and Mg²⁺ ion and four nanostructures, including a nanocone, nanotube (4,0), nanosheet, and C₆₀ 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 Mg²⁺ ion and the nanostructures, E _ad, are in the order tube > cone > sheet > cage. However, V _cell for the nanocone is the highest. The changes in V _cell 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 _cell values.

SUBMITTER: Vessally E

PROVIDER: S-EPMC9059540 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature

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

Vessally Esmail E Alkorta Ibon I Ahmadi Sheida S Mohammadi Robab R Hosseinian Akram A

RSC advances 20190108 2

In this article, we studied the interactions between Mg atom and Mg2+ ion and four nanostructures, including a nanocone, nanotube (4,0), nanosheet, and C60 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 energ ...[more]

PMID: 35517631

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