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      Mo2C as a high capacity anode material: a first-principles study

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      Author(s)
      Çakir, D.
      Sevik, C.
      Gülseren, O.
      Peeters, F. M.
      Date
      2016
      Source Title
      Journal of Materials Chemistry A
      Print ISSN
      2050-7488
      Publisher
      Royal Society of Chemistry
      Volume
      4
      Issue
      16
      Pages
      6029 - 6035
      Language
      English
      Type
      Article
      Item Usage Stats
      217
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      565
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      Abstract
      The adsorption and diffusion of Li, Na, K and Ca atoms on a Mo2C monolayer are systematically investigated by using first principles methods. We found that the considered metal atoms are strongly bound to the Mo2C monolayer. However, the adsorption energies of these alkali and earth alkali elements decrease as the coverage increases due to the enhanced repulsion between the metal ions. We predict a significant charge transfer from the ad-atoms to the Mo2C monolayer, which indicates clearly the cationic state of the metal atoms. The metallic character of both pristine and doped Mo2C ensures a good electronic conduction that is essential for an optimal anode material. Low migration energy barriers are predicted as small as 43 meV for Li, 19 meV for Na and 15 meV for K, which result in the very fast diffusion of these atoms on Mo2C. For Mo2C, we found a storage capacity larger than 400 mA h g-1 by the inclusion of multilayer adsorption. Mo2C expands slightly upon deposition of Li and Na even at high concentrations, which ensures the good cyclic stability of the atomic layer. The calculated average voltage of 0.68 V for Li and 0.30 V for Na ions makes Mo2C attractive for low charging voltage applications.
      Keywords
      Adsorption
      Anodes
      Atoms
      Charge transfer
      Electrodes
      Lithium
      Metal ions
      Metals
      Monolayers
      Adsorption energies
      Cyclic stability
      Electronic conduction
      First principles method
      First-principles study
      High capacity anode
      Multilayer adsorption
      Storage capacity
      Molybdenum
      Permalink
      http://hdl.handle.net/11693/36667
      Published Version (Please cite this version)
      https://doi.org/10.1039/c6ta01918h
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