Ion Intercalation into Two-Dimensional Transition-Metal Carbides: Global Screening for New High-Capacity Battery Materials.
Two-dimensional transition metal carbides (termed MXenes) are a new family of compounds generating considerable interest due to their unique properties and potential applications. Intercalation of ions into MXenes has recently been demonstrated with good electro-chemical performance, making them via...
| Publicado en: | Journal of the American Chemical Society Vol. 136; no. 46; pp. 16270 - 16277 |
|---|---|
| Autores principales: | , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
11/19/2014
|
| Materias: | |
| 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=99799423&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 99799423 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: 11/19/2014 vid: 136 iid: 46 pid: 997 pub: American Chemical Society artinfo: ui: 99799423 10.1021/ja508154e ppf: 16270 ppct: 7 formats: tig: atl: Ion Intercalation into Two-Dimensional Transition-Metal Carbides: Global Screening for New High-Capacity Battery Materials. aug: au: Eames, Christopher Islam, M. Saiful affil: Department of Chemistry, University of Bath, Bath BA2 7AY, United Kingdom su: Intercalation reactions Transition metal carbides Storage battery electrodes Density functional theory Capacitance measurement Electric potential measurement sug: subj: Intercalation reactions Transition metal carbides Storage battery electrodes Density functional theory Capacitance measurement Electric potential measurement ab: Two-dimensional transition metal carbides (termed MXenes) are a new family of compounds generating considerable interest due to their unique properties and potential applications. Intercalation of ions into MXenes has recently been demonstrated with good electro-chemical performance, making them viable electrode materials for rechargeable batteries. Here we have performed global screening of the capacity and voltage for a variety of intercalation ions (Li, Na, K, and Mg) into a large number of MC-based compounds (M = Se, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta) with F-, H-, 0-, and OH-functionalized surfaces using density functional theory methods. In terms of gravimetric capacity a greater amount of Li or Mg can be intercalated into an MXene than Na or K, which is related to the size of the intercalating ion. Variation of the surface functional group and transition metal species can significantly affect the voltage and capacity of an MXene, with oxygen termination leading to the highest capacity. The most promising group of MC materials in terms of anode voltage and gravimetric capacity (>400 mAh/g) are compounds containing light transition metals (e.g., Se, Ti, V, and Cr) with nonfunctionalized or O-terminated surfaces. The results presented here provide valuable insights into exploring a rich variety of high-capacity MXenes for potential battery applications. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2014 holdings: @attributes: islocal: N |
|---|