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2D g-GaN as interphase anode layer in Mg battery for capturing passivation species (MgO, Mg(OH)2, MgCO3) — A first-principles study

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Abstract

The first principles study has been carried out to analyse the performance of the 2D graphene-gallium nitride (g-GaN) as interphase material at the magnesium electrode (g-GaN@Mg) for capturing the passivation species such as magnesium oxide (MgO), magnesium hydroxide (Mg(OH)2), and magnesium carbonate (MgCO3) in rechargeable magnesium batteries (RMB). The current work shows that the calculated interphase binding energy (Eb) between the Mg and g-GaN layers are strong. Ab initio molecular dynamics (AIMD) simulation confirms the thermal stability of the g-GaN@Mg at 500 K. The excellent anodic properties of the g-GaN@Mg surface has been confirmed from adsorption energy and diffusivity of single Mg atom values, − 2.64 eV and 10−3 cm2/s, respectively. Interaction of passivation species MgO, (Mg(OH)2) and (MgCO3) with g-GaN@Mg surface demonstrates a weakening of the Mg–O and Mg–C bond distance. The findings mentioned above suggest that the g-GaN@Mg surface is a potential protective layer against the passivation species for Mg batteries.

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  1. Department of Physics, Bharathiar University, Coimbatore, 641 046, Tamil Nadu, India

    Nandhini Panjulingam & Senthilkumar Lakshmipathi

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  1. Nandhini Panjulingam
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Nandhini Panjulingam: Methodology, Data curation, Format analysis, Writing-original draft. Senthilkumar Lakshmipathi: Methodology, Software, Data curation, Format analysis, review and editing.

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Panjulingam, N., Lakshmipathi, S. 2D g-GaN as interphase anode layer in Mg battery for capturing passivation species (MgO, Mg(OH)2, MgCO3) — A first-principles study. Ionics (2024). https://doi.org/10.1007/s11581-024-05620-3

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