Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 5, Issue 22, Pages 11094-11099Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ta01177f
Keywords
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Funding
- Basic Science Research Program through the National Research Foundation of Korea - Ministry of Science, ICT & Future Planning [NRF-2014R1A2A1A11050893]
- Nano-Material Technology Development Program through the National Research Foundation of Korea - Ministry of Science, ICT & Future Planning [NRF-2014M3A7B4049367]
- Basic Research Laboratory through the National Research Foundation of Korea - Ministry of Science, ICT & Future Planning [NRF-2014R1A4A1071686]
- Priority Research Center Program through the National Research Foundation of Korea - Ministry of Science, ICT & Future Planning [2009-0093818]
- National Research Foundation of Korea [21A20131100002, 2009-0093818, 2014M3A7B4049367, 2014R1A2A1A11050893] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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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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