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

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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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Acknowledgements

The authors acknowledge the Pt. Deendayal Upadhyaya Innovation and Incubation Centre (PDUIIC), Guru Jambheshwar University of Science and Technology (GJUS&T), Hisar, India for providing the computational facility under RUSA grant.

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Authors and Affiliations

  1. Department of Physics, Guru Jambheshwar University of Science and Technology, Hisar, Haryana, 125001, India

    Veenu Mehta & Hardev S. Saini

  2. Department of Physics, Government College, Hisar, Haryana, 125001, India

    Veenu Mehta

  3. Department of Physics, Panjab University, Chandigarh, 160014, India

    Sunita Srivastava & K. Tankeshwar

  4. School of Physical Sciences, Jawaharlal Nehru University, New Delhi, 110067, India

    Manish K. Kashyap

  5. Department of Physics and Astrophysics, Central University of Haryana, Mahendergarh, Haryana, 123031, India

    Sunita Srivastava & K. Tankeshwar

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  1. Veenu Mehta
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Correspondence to Hardev S. Saini.

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Mehta, V., Saini, H.S., Srivastava, S. et al. Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode. J Mater Sci 57, 10702–10713 (2022). https://doi.org/10.1007/s10853-022-07237-1

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