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Penta graphene: a superior anode material for Mg-ion batteries with high specific theoretical capacity

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Abstract

Magnesium ion batteries (MIB’s) have the potential to replace the existing lithium ion batteries due to its environment friendly and cost effective nature if anode materials with high theoretical capacity and fast ions diffusion are explored. Using density functional theory, we studied the potential application of penta graphene (PG) as anode material for magnesium ion battery. The unique bonding environment of sp2-hybridizing carbon atoms in PG offers multiple adsorption sites for Mg ions resulting in an ultra-high specific theoretical capacity of 1653.035 mAh/g, low diffusion barriers in the range of 0.04 to 0.30 eV, and low open circuit voltage (OCV) of 0.35 V. Ab-initio molecular dynamics (AIMD) simulation demonstrates the high thermodynamic stability of 37.07% Mg ions loaded PG. The unique structure, low mass density, and the outstanding electrochemical performance of PG suggest it as a potential anode material for Mg-ion batteries.

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Authors and Affiliations

  1. Center for Computational Materials Science, University of Malakand, Chakdara, Pakistan

    Adnan Ali Khan, Rashid Ahmad & Iftikhar Ahmad

  2. Department of Chemistry, University of Malakand, Chakdara, Pakistan

    Adnan Ali Khan & Rashid Ahmad

  3. Department of Material Science and Engineering COE, Peking University, Beijing, 10087, China

    Imran Muhammad

  4. Department of Physics, Gomal University, Dera Ismail Khan, Pakistan

    Iftikhar Ahmad

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  1. Adnan Ali Khan
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Khan, A.A., Muhammad, I., Ahmad, R. et al. Penta graphene: a superior anode material for Mg-ion batteries with high specific theoretical capacity. Ionics 27, 4819–4828 (2021). https://doi.org/10.1007/s11581-021-04239-y

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