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Article

Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping

1
Institute of High-Temperature Electrochemistry, Ural Branch, Russian Academy of Sciences, Sofia Kovalevskaya Str. 22, Yekaterinburg 620990, Russia
2
Ural Federal University named after the first President of Russia B.N. Yeltsin Mira Str., 19, Yekaterinburg 620002, Russia
3
National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow 115409, Russia
4
Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Str. 14/55, Moscow 119620, Russia
*
Author to whom correspondence should be addressed.
Computation 2019, 7(4), 60; https://doi.org/10.3390/computation7040060
Received: 20 September 2019 / Revised: 20 October 2019 / Accepted: 21 October 2019 / Published: 24 October 2019
(This article belongs to the Special Issue Computational Studies of Adsorption on Nanoparticles and 2D-Materials)
Silicene is considered to be the most promising anode material for lithium-ion batteries. In this work, we show that transmutation doping makes silicene substantially more suitable for use as an anode material. Pristine and modified bilayer silicene was simulated on a graphite substrate using the classical molecular dynamics method. The parameters of Morse potentials for alloying elements were determined using quantum mechanical calculations. The main advantage of modified silicene is its low deformability during lithium intercalation and its possibility of obtaining a significantly higher battery charge capacity. Horizontal and vertical profiles of the density of lithium as well as distributions of the most significant stresses in the walls of the channels were calculated both in undoped and doped systems with different gaps in silicene channels. The energies of lithium adsorption on silicene, including phosphorus-doped silicene, were determined. High values of the self-diffusion coefficient of lithium atoms in the silicene channels were obtained, which ensured a high cycling rate. The calculations showed that such doping increased the normal stress on the walls of the channel filled with lithium to 67% but did not provoke a loss of mechanical strength. In addition, doping achieved a greater battery capacity and higher charging/discharging rates. View Full-Text
Keywords: bilayer silicene; channel filling; doping; graphite substrate; lithium-ion batteries; molecular dynamics; nitrogen; phosphorus; self-diffusion coefficient; stress bilayer silicene; channel filling; doping; graphite substrate; lithium-ion batteries; molecular dynamics; nitrogen; phosphorus; self-diffusion coefficient; stress
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MDPI and ACS Style

Galashev, A.; Ivanichkina, K.; Katin, K.; Maslov, M. Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping. Computation 2019, 7, 60. https://doi.org/10.3390/computation7040060

AMA Style

Galashev A, Ivanichkina K, Katin K, Maslov M. Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping. Computation. 2019; 7(4):60. https://doi.org/10.3390/computation7040060

Chicago/Turabian Style

Galashev, Alexander; Ivanichkina, Ksenia; Katin, Konstantin; Maslov, Mikhail. 2019. "Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping" Computation 7, no. 4: 60. https://doi.org/10.3390/computation7040060

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