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http://hdl.handle.net/10261/176892
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dc.contributor.author | Vessally, E. | - |
dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Ahmadi, S. | - |
dc.contributor.author | Mohammadi, R. | - |
dc.contributor.author | Hosseinian, A. | - |
dc.date.accessioned | 2019-02-28T09:20:35Z | - |
dc.date.available | 2019-02-28T09:20:35Z | - |
dc.date.issued | 2019 | - |
dc.identifier | doi: 10.1039/c8ra06031b | - |
dc.identifier | issn: 2046-2069 | - |
dc.identifier.citation | RSC Advances 9: 853-862 (2019) | - |
dc.identifier.uri | http://hdl.handle.net/10261/176892 | - |
dc.description.abstract | In 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. | - |
dc.description.sponsorship | The authors wish to acknowledge to “Instituto de Quimica and Medica (CSIC)” for their support of this research. | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.relation.isversionof | Publisher's version | - |
dc.rights | openAccess | - |
dc.title | A DFT study on nanocones, nanotubes (4,0), nanosheets and fullerene C60 as anodes in Mg-ion batteries | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/c8ra06031b | - |
dc.relation.publisherversion | http://dx.doi.org/10.1039/c8ra06031b | - |
dc.date.updated | 2019-02-28T09:20:35Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | CSIC - Instituto de Química Médica (IQM) | - |
dc.relation.csic | Sí | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.cerifentitytype | Publications | - |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
Aparece en las colecciones: | (IQM) Artículos |
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RSC Adv.2019.pdf | 1,16 MB | Adobe PDF | Visualizar/Abrir |
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