English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/176892
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:
Title

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
URIhttp://hdl.handle.net/10261/176892
Identifiersdoi: 10.1039/c8ra06031b
issn: 2046-2069
Appears in Collections:(IQM) Artículos
Files in This Item:
File Description SizeFormat 
RSC Adv.2019.pdf1,16 MBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.