Investigation on bare and hydrogenated Sb-nanosheets as an electrode material for Na-ion battery - A DFT study

The longevity and the potential of Na-ion batteries lead to the alternative for Li-ion batteries for the power source. The motivation behind the current work is to find a desirable anode principal component for Na-ion accumulator/batteries. The favorable electronic properties of the pristine and hydrogen passivated Sb-nanosheet enable them to be employed as a desirable electrode for Na-ion accumulators. A thorough exploration on the energetics of the pristine and hydrogenated Sb-nanosheet upon interaction of Na/Na+ is performed. The density functional theory (DFT) is employed in order to scrutinize the band gap energy, transfer of charge, adsorption energy and density of states (DOS) spectrum of pristine and hydrogenated Sb-nanosheets. The liability of Na-ions to get potently influenced on the bare and hydrogen passivated Sb-nanosheets indicate the suitability of the material to be utilized as a negative electrode component for Na ion accumulators.