“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 15646 |
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In this work, density functional theory calculations along with ab initio molecular dynamics simulations are employed to evaluate the potential of intermixed and separated phases of borophene as anode materials for lithium-ion batteries. The most stable binding positions are
identified, followed by a gradual increase of lithium-ion concentration until a maximum value of theoretical specific capacity is achieved. The results indicate that separate phases of striped, beta12 and zeta3 show adsorption energies of -1.16, -1.42 and -1.25 eV to lithium adatom,
respectively. Moreover, the maximum lithium concentration for the mentioned phases areLi0.75B, Li0.8B and Li0.583B with their corresponding specific capacities being 1864, 1983 and 1487 mAh g-1, accordingly. Moreover, the energy barrier for lithium diffusion is calculated along different pathways to determine the performance of each of the discussed phases. As intermixing of the phases is an inevitable phenomenon in the synthesis process of borophene, three possible types of intermixing are analyzed. The predicted capacity for both separated and
intermixed phases are well above the highest reported values for common materials, which renders this material a promising candidate for future high capacity lithium-ion batteries.
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