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Article: Structural, electronic, and electrochemical properties of cathode materials Li 2MSiO 4 (M ) Mn, Fe, and Co): Density functional calculations

TitleStructural, electronic, and electrochemical properties of cathode materials Li 2MSiO 4 (M ) Mn, Fe, and Co): Density functional calculations
Authors
Issue Date2010
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jpccck/
Citation
Journal Of Physical Chemistry C, 2010, v. 114 n. 8, p. 3693-3700 How to Cite?
AbstractFor Li 2FeSiO 4, its P2 1 space group makes it possibly perfect as a new cathode material for Li-ion batteries (Nishimura et al. J. Am. Chem. Soc. 2008, 130, 13212). For this type of Li 2MSiO 4 (M ) Mn, Fe, and Co), the structural, electronic, and electrochemical properties have been investigated, using the density functional theory with the exchange-correlation energy treated as the generalized gradient approximation (GGA) plus on-site Coulomb energy correction (+U). Within the GGA+U framework, the fully lithiated Li 2MSiO 4 as well as the delithiated LiMSiO 4 and MSiO 4 are all semiconducting, and the band gap lowers with the extraction of lithium ions. The fully lithiated compounds are all stabilized at their ferromagnetic phase, while the delithiated compounds are all stabilized when antiferromagnetic. Starting from the P2 1 structure, the fully delithiated MSiO 4 has better stability than that obtained from Pmn2 1 structure. In Li 2FeSiO 4, the possibility of reversibly extracting more than one lithium ion is enhanced because of the lower stability of the intermediate phase LiFeSiO 4 comparing with the Pmn2 1 symmetry situation. Li2MnSiO4 with the P21 symmetry has higher electronic conductivity, and Li 2CoSiO 4 has the suitable second-step voltage of less than 5.0 v. All Li 2FeSiO 4, Li 2MnSiO 4, and Li 2CoSiO 4 are predicted as promising cathode materials. © 2010 American Chemical Society.
Persistent Identifierhttp://hdl.handle.net/10722/175173
ISSN
2015 Impact Factor: 4.509
2015 SCImago Journal Rankings: 1.995
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorZhong, Gen_US
dc.contributor.authorLi, Yen_US
dc.contributor.authorYan, Pen_US
dc.contributor.authorLiu, Zen_US
dc.contributor.authorXie, Men_US
dc.contributor.authorLin, Hen_US
dc.date.accessioned2012-11-26T08:49:36Z-
dc.date.available2012-11-26T08:49:36Z-
dc.date.issued2010en_US
dc.identifier.citationJournal Of Physical Chemistry C, 2010, v. 114 n. 8, p. 3693-3700en_US
dc.identifier.issn1932-7447en_US
dc.identifier.urihttp://hdl.handle.net/10722/175173-
dc.description.abstractFor Li 2FeSiO 4, its P2 1 space group makes it possibly perfect as a new cathode material for Li-ion batteries (Nishimura et al. J. Am. Chem. Soc. 2008, 130, 13212). For this type of Li 2MSiO 4 (M ) Mn, Fe, and Co), the structural, electronic, and electrochemical properties have been investigated, using the density functional theory with the exchange-correlation energy treated as the generalized gradient approximation (GGA) plus on-site Coulomb energy correction (+U). Within the GGA+U framework, the fully lithiated Li 2MSiO 4 as well as the delithiated LiMSiO 4 and MSiO 4 are all semiconducting, and the band gap lowers with the extraction of lithium ions. The fully lithiated compounds are all stabilized at their ferromagnetic phase, while the delithiated compounds are all stabilized when antiferromagnetic. Starting from the P2 1 structure, the fully delithiated MSiO 4 has better stability than that obtained from Pmn2 1 structure. In Li 2FeSiO 4, the possibility of reversibly extracting more than one lithium ion is enhanced because of the lower stability of the intermediate phase LiFeSiO 4 comparing with the Pmn2 1 symmetry situation. Li2MnSiO4 with the P21 symmetry has higher electronic conductivity, and Li 2CoSiO 4 has the suitable second-step voltage of less than 5.0 v. All Li 2FeSiO 4, Li 2MnSiO 4, and Li 2CoSiO 4 are predicted as promising cathode materials. © 2010 American Chemical Society.en_US
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journals/jpccck/en_US
dc.relation.ispartofJournal of Physical Chemistry Cen_US
dc.titleStructural, electronic, and electrochemical properties of cathode materials Li 2MSiO 4 (M ) Mn, Fe, and Co): Density functional calculationsen_US
dc.typeArticleen_US
dc.identifier.emailXie, M: mhxie@hku.hken_US
dc.identifier.authorityXie, M=rp00818en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1021/jp910746ken_US
dc.identifier.scopuseid_2-s2.0-77749252677en_US
dc.identifier.hkuros169483-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-77749252677&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume114en_US
dc.identifier.issue8en_US
dc.identifier.spage3693en_US
dc.identifier.epage3700en_US
dc.identifier.isiWOS:000274842700052-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridZhong, G=16232115900en_US
dc.identifier.scopusauthoridLi, Y=16304537700en_US
dc.identifier.scopusauthoridYan, P=55138066500en_US
dc.identifier.scopusauthoridLiu, Z=16507133300en_US
dc.identifier.scopusauthoridXie, M=7202255416en_US
dc.identifier.scopusauthoridLin, H=26642906700en_US

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