S-functionalized MXenes as electrode materials for Li-ion batteries
KAUST DepartmentBiological & Organometallic Catalysis Laboratories
Chemical Science Program
Computational Physics and Materials Science (CPMS)
KAUST Catalysis Center (KCC)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2016-09-03
Print Publication Date2016-12
Permanent link to this recordhttp://hdl.handle.net/10754/622246
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AbstractMXenes are promising electrode materials for Li-ion batteries because of their high Li capacities and cycling rates. We use density functional theory to investigate the structural and energy storage properties of Li decorated Zr2C and Zr2CX2 (X = F, O and S). We find for Zr2C and Zr2CS2 high Li specific capacities and low diffusion barriers. To overcome the critical drawbacks of the OH, F, and O groups introduced during the synthesis we propose substitution by S groups and demonstrate that an exchange reaction is indeed possible. Zr2CS2 shows a similar Li specific capacity as Zr2CO2 but a substantially reduced diffusion barrier. © 2016 Elsevier Ltd
CitationZhu J, Chroneos A, Eppinger J, Schwingenschlögl U (2016) S-functionalized MXenes as electrode materials for Li-ion batteries. Applied Materials Today 5: 19–24. Available: http://dx.doi.org/10.1016/j.apmt.2016.07.005.
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). AC is grateful for funding from the Lloyds Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement and the application of research.
JournalApplied Materials Today