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First-principles study of the dual doped graphene: Towards the promising anode materials for Li/Na-ion batteries

Abstract

The “two-dimensional materials as electrodes” have the potential to quench the thirst for the energy storage and conversion, and can address the issues related to the battery technologies. To this end, first-principles calculations were executed to search for the best possible anode material for Li/Na ion batteries. Three families of dual doped graphene (DDG) including Be-B, BeN, and BeO, were studied as it is easier to synthesize DDG instead of their monodoped counterpart. Among these, the Be-B DDG is found to be the most promising as it can cause a massive rise in the adsorption of Li (2.33 eV and 3.1 times) as well as Na (2.24 eV and 4.3 times) at vdW-DF/DZP level of theory. The integration of these ions turns the structures into metallic, offering the good electronic conductivities, which are an essential requirement for the anode material. Furthermore, the Be-B DDG can offer an average open circuit voltage of 2.34 V (1.3* V), and 1.82 V (1.02* V) for Li and Na, respectively, when the energy of isolated gas-phase (energy of one atom taken from bulk, and is represented by the inclusion of *) is used for Li, and Na. This modest average open circuit voltage of 1.3* V for Li is in between the most commonly used graphite-Li (0.11 V) and the TiO2-Li (1.5-1.8 V). Moreover, the negligible percent change in the plane of Be-B DDG during the intercalation of Li/Na ensures the good cyclic stabilities. Additionally, the exceptional storage capacities of 2334 mAh/g for Li, and 1012 mAh/g for Na with an open circuit voltage of 0.23* V, and 0.25* V, respectively, shows that Be-B DDG could be a remarkable anode material for LIBs, and SIBs.

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Publication details

The article was received on 07 Mar 2018, accepted on 16 May 2018 and first published on 16 May 2018


Article type: Paper
DOI: 10.1039/C8NJ01098F
Citation: New J. Chem., 2018, Accepted Manuscript
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    First-principles study of the dual doped graphene: Towards the promising anode materials for Li/Na-ion batteries

    S. Ullah, P. A. Denis and F. Sato, New J. Chem., 2018, Accepted Manuscript , DOI: 10.1039/C8NJ01098F

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