| Superionic and electronic conductivity in monolayer W2C: ab initio predictions | |||||
| 작성자 | 김** | 작성일 | 2018-08-30 | 조회수 | 75 |
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Journal Article published 2017 in Journal of Materials Chemistry A volume 5 issue 22 on pages 11094 to 11099
Authors: Abdus Samad, Aamir Shafique, Hye Jung Kim, Young-Han Shin https://doi.org/10.1039/c7ta01177f Abstract Using density functional theory calculations, a freestanding monolayer of W2C in the 2H phase is explored to find its stability in terms of formation energy and phonon vibrations. In addition, the monolayer has a high in-plane stiffness of 278 N m?1. 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 of commercial anode materials. The low diffusion energy barrier for a Li (0.035 eV) or Na (0.019 eV) ion leads to superionic mobility, which causes ultrafast charge/discharge cycles. The area expansion of the fully loaded anode is negligible. Its high mechanical stiffness, superb 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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