Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of TiC and TiCX (X = F, OH) Monolayer.
Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of TiC, one representative MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated and hydroxylated derivatives. The TiC monolayer a...
| Publicado en: | Journal of the American Chemical Society Vol. 134; no. 40; pp. 16909 - 16917 |
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| Autores principales: | , , |
| Formato: | Artículo |
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American Chemical Society
10/10/2012
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=82677152&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 82677152 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 10/10/2012 vid: 134 iid: 40 pid: 997 pub: American Chemical Society artinfo: ui: 82677152 10.1021/ja308463r ppf: 16909 ppct: 8 formats: tig: atl: Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of TiC and TiCX (X = F, OH) Monolayer. aug: au: Qing Tang Zhen Zhou Panwen Shen affil: Tianjin Key Laboratory of Metal and Molecule Based Material Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Nankai University, Tianjin 300071, P. R. China su: Performance of anodes Density functionals Surface chemistry Transition metals sug: subj: Performance of anodes Density functionals Surface chemistry Transition metals ab: Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of TiC, one representative MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated and hydroxylated derivatives. The TiC monolayer acts as a magnetic metal, while its derived TiCF and TiC(OH) in their stable conformations are semiconductors with small band gaps. Li adsorption forms a strong Coulomb interaction with TiC-based hosts but well preserves its structural integrity. The bare TiC monolayer exhibits a low barrier for Li diffusion and high Li storage capacity (up to TiCLi stoichiometry). The surface functionalization of F and OH blocks Li transport and decreases Li storage capacity, which should be avoided in experiments. The exceptional properties, including good electronic conductivity, fast Li diffusion, low operating voltage, and high theoretical Li storage capacity, make TiC MXene a promising anode material for Li ion batteries. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2012 holdings: @attributes: islocal: N |
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