Title: Potential application of AlN nanostructures in sodium ion batteries: a DFT study
Abstract: Na-ion batteries (NIBs) appear to be a replacement for Li-ion batteries due to the nontoxicity, low cost and wide availability of sodium. Here, we explored the Na and Na+ adsorptions on the AlN nanocluster, nanotube and nanosheet to study their potential application as an anode in NIBs, using density functional theory calculations. Based on our results, we can infer that both atomic and cationic sodium are preferentially adsorbed on a hexagon of the AlN nanostructures so that the Na+ adsorption is very stronger than Na adsorption. By decreasing the surface curvature, the Na and Na+ adsorptions are weakened and strengthened, respectively, and the cell voltage is increased as follows: Nanosheet (∼1.48 V) > Nanotube (∼1.06 V) > Nanocluster (∼0.86 V). The calculated value for carbon nanotube (from literature) is about 1.45 V based on the same method. The charge separation in Al–N bonds of nanostructures has the main role in the value of cell voltage. It was predicted that by decreasing the curvature, the charge separation is increased because of decreasing the length of Al–N bonds. Based on the results, we can conclude that AlN nanosheet may be a likely applicant in NIB anode, compared to the AlN nanotube and nanocluster.
Publication Year: 2018
Publication Date: 2018-08-31
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 8
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