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Superionic and electronic conductivity in monolayer W2C: ab initio predictions

Abstract

Using DFT methods, a freestanding monolayer of W2C in 2H phase is explored to find its stability in formation energy and phonon vibrations. In addition, the monolayer has high in-plane stiffness of 278 N/m. Its intrinsic metallic nature, high mechanical stability, and high adsorption capability for Li/Na ions make it an appealing anode material for rechargeable Li/Na ion batteries. The anode open circuit voltages of 0.84-0.55 V for Li and 0.88-0.38 V for Na are within the voltage range for commercial anode materials. The low diffusion energy barrier for a Li (0.035 eV) or Na (0.019 eV) ion leads to the superionic mobility, which causes ultrafast charge/discharge cycles. The area expansion for fully loaded anode is negligible. Its high mechanical stiffness, super ionic and electronic conductivity, and suitable charging voltage range are the indications of a long-life anode having a high recyclability with full recovery and fast charge/discharge processes.

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Publication details

The article was received on 07 Feb 2017, accepted on 17 Apr 2017 and first published on 20 Apr 2017


Article type: Paper
DOI: 10.1039/C7TA01177F
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    Superionic and electronic conductivity in monolayer W2C: ab initio predictions

    A. Samad, A. Shafique, H. J. Kim and Y. Shin, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA01177F

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