Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode

The electrochemical performance of double transition metal MoWC MXene has been examined by employing first principles approach for its popular usage as an efficient anode material in Li-ion batteries. The thermodynamic stability is determined using ab-initio molecular dynamics, geometry optimization...

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Bibliographic Details
Published in:Journal of materials science 2022-06, Vol.57 (23), p.10702-10713
Main Authors: Mehta, Veenu, Saini, Hardev S., Srivastava, Sunita, Kashyap, Manish K., Tankeshwar, K.
Format: Article
Language:English
Subjects:
Anodes
Batteries
Characterization and Evaluation of Materials
Chemistry and Materials Science
Classical Mechanics
Computational Materials Design
Crystallography and Scattering Methods
Diffusion barriers
Diffusion layers
Dynamic stability
Electrochemical analysis
Electrochemistry
Electrode materials
Electrodes
Energy storage
First principles
Investigations
Lithium-ion batteries
Materials Science
Mathematical analysis
Metal carbides
Molecular dynamics
Molybdenum carbide
Monolayers
Optimization
Physics
Polymer Sciences
Rechargeable batteries
Solid Mechanics
Storage capacity
Thermodynamics
Transition metal compounds
Transition metals
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Summary:The electrochemical performance of double transition metal MoWC MXene has been examined by employing first principles approach for its popular usage as an efficient anode material in Li-ion batteries. The thermodynamic stability is determined using ab-initio molecular dynamics, geometry optimization and phonon dispersion calculations. The electronic structural calculations reveal that the MoWC monolayer exhibits high electronic conduction. Further, the low diffusion barrier of 0.040 eV on W-layer side and 0.029 eV on Mo-layer side of MoWC monolayer have been observed in present study. Moreover, the charge storage capacity of 670 mAh g −1 is predicted for the respective material, which indicates its better electrochemical performance as compared to their single metal carbides Mo 2 C and W 2 C MXenes. Also, the low average working voltage (~ 0.44 V) of MoWC MXene suggests its application as a potential candidate for anode material in Li-ion batteries. Graphical abstract
ISSN:0022-2461
1573-4803
DOI:10.1007/s10853-022-07237-1