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    P and Si functionalized MXenes for metal-ion battery applications

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    Type
    Article
    Authors
    Zhu, Jiajie cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2017-04-10
    Permanent link to this record
    http://hdl.handle.net/10754/623886
    
    Metadata
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    Abstract
    MXenes are a family of two-dimensional materials, composed of early transition metal carbides, nitrides, and carbonitrides, with great potential in energy storage systems, in particular in electrodes for Li, Na, K-ion batteries. However, so far the capacities are not competitive. In this context, we investigate P and Si functionalized MXenes for metal-ion battery applications, using first-principles calculations, since P and Si provide reaction products with high ion content. Replacement of the F and OH ligands of Ti2C and V2C with P and Si is demonstrated to be feasible (energy barriers of less than 0.128 eV) and the ion diffusion barriers turn out to be less than 0.32 eV. Importantly, the Li, Na, and K capacities are predicted to be 1767 mAh g−1, 711 mAh g−1, and 711 mAh g−1, respectively, thus being much higher than in the case of F and OH functionalization.
    Citation
    Zhu J, Schwingenschlögl U (2017) P and Si functionalized MXenes for metal-ion battery applications. 2D Materials 4: 025073. Available: http://dx.doi.org/10.1088/2053-1583/aa69fe.
    Sponsors
    The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
    Publisher
    IOP Publishing
    Journal
    2D Materials
    DOI
    10.1088/2053-1583/aa69fe
    Additional Links
    http://iopscience.iop.org/article/10.1088/2053-1583/aa69fe/meta;jsessionid=E5A3CDC112878DA1EAE9627E73708D9C.ip-10-40-1-105
    ae974a485f413a2113503eed53cd6c53
    10.1088/2053-1583/aa69fe
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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