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Ab Initio Molecular Dynamics Simulations - OSTI GOV

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Last Updated: 19 October 2022

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Insights into Spontaneous Solid Electrolyte Interphase Formation at Magnesium Metal Anode Surface from Ab Initio Molecular Dynamics Simulations

Here, we report an investigation into 0. 5 M Mg 2's reactivity in a Mg surface using ab initio molecular dynamics simulations and detailed Bader charge analysis. The initial degradation reactions of the electrolyte strongly depend on the Mg 2 species's anode surface, according to the experiments. The dissociation of Mg 2 species occurs at the surface by cleavage of the N-S bond for the solvent-separating ion pair and cleavage of the C-S bond for the contact ion pair. Both TFSI and N species of TFSI anions develop spontaneous bond dissociation reactions that result in the formation of atomic O, C, S, F, and N species adsorbed on the surface of the Mg anode.

Source link: https://www.osti.gov/biblio/1819510

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions

* Please keep in mind that all text is summarized by machine, we do not bear any responsibility, and you should always check original source before taking any actions