Modelling high-performing batteries with Mxenes : The case of S-functionalized two-dimensional nitride Mxene electrode

• Recent upsurge in the two-dimensional (2D) materials have established their larger role on energy storage applications. To this end, Mxene represent a new paradigm extending beyond the realm of oft-explored elemental 2D materials beginning with graphene. Here in, we employed first principles modelling based on density functional theory to investigate the role of S-functionalized Nitride Mxenes as anodes for Li/Na ion batteries. To be specific, V 2 NS 2 and Ti 2 NS 2 have been explored with a focus on computing meaningful descriptors to quantify these 2D materials to be optimally performing electrodes. The Li/Na ion adsorption energies are found to be high (>-2 eV) on both the surfaces and associated with significant charge transfer. Interestingly, this ion intercalation can reach up to multilayers which essentially affords higher specific capacity for the substrate. Particularly, these two 2D materials (V 2 NS 2 and Ti 2 NS 2 ) have been found to be more suitable for Li-ion batteries with estimated theoretical capacities of 299.52 mAh g −1 and 308.28 mAh g −1 respectively. We have also probed the diffusion barriers of ion migration on these two surfaces and these are found to be ultrafast in nature. All these unique features qualify these Mxenes to be potential anode materials for rechargeable batteries and likely to draw imminent attention.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

2D anode

2D material

Density functional theory

Li-ion battery

Mxene

Na-ion battery

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