Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode
Source abstract
Abstract
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 Mo2C and W2C 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.
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Research context
OpenAlex topics: MXene and MAX Phase Materials · 2D Materials and Applications · Graphene research and applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (43)
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