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    Nb-based MXenes for Li-ion battery applications

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    Type
    Article
    Authors
    Zhu, Jiajie cc
    Chroneos, Alexander
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2015-11-16
    Online Publication Date
    2015-11-16
    Print Publication Date
    2015-12
    Permanent link to this record
    http://hdl.handle.net/10754/583821
    
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    Abstract
    Li-ion batteries depend critically on the stability and capacity of the electrodes. In this respect the recently synthesized two-dimensional MXenes are promising materials, as they combine an excellent Li-ion capacity with very high charging rates. We employ density functional theory to investigate the impact of Li adsorption on the structural and electronic properties of monolayer Nb2C and Nb2CX2. The Li ions are predicted to migrate easily on the pristine MXene due to a diffusion barrier of only 36 meV, whereas larger diffusion barriers are obtained for the functionalized MXenes.
    Citation
    Nb-based MXenes for Li-ion battery applications 2015, 9999 (9999):n/a physica status solidi (RRL) - Rapid Research Letters
    Publisher
    Wiley
    Journal
    physica status solidi (RRL) - Rapid Research Letters
    DOI
    10.1002/pssr.201510358
    Additional Links
    http://doi.wiley.com/10.1002/pssr.201510358
    ae974a485f413a2113503eed53cd6c53
    10.1002/pssr.201510358
    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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