Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies.
It has been recently indicated that the Li-ion batteries may be replaced by Na-ion batteries because of their low safety, high cost, and low-temperature performance, and lack of the Li mineral reserves. Here, using density functional theory calculations, we studied the potential application of B12N12nanoclusters as anode in Na-ion batteries. Our calculations indicate that the adsorption energy of Na+and Na are about -23.4 and -1.4kcal/mol, respectively, and the pristine BN cage to improve suffers from a low cell voltage (∼0.92V) as an anode in Na-ion batteries. We presented a strategy to increase the cell voltage and performance of Na-ion batteries. We showed that encapsulation of different halides (X=F-, Cl-, or Br-) into BN cage significantly increases the cell voltage. By increasing the atomic number of X, the Gibbs free energy change of cell becomes more negative and the cell voltage is increased up to 3.93V. The results are discussed based on the structural, energetic, frontier molecular orbital, charge transfer and electronic properties and compared with the performance of other nanostructured anodes.
Department of Chemistry, Payame Noor University, Tehran, Iran. Electronic address: nejati_k@yahoo.com.
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Nejati
Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran.
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Hosseinian
Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran.
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Bekhradnia
Department of Chemistry, Payame Noor University, Tehran, Iran. Electronic address: vessally@yahoo.com.
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Vessally
Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran.
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Edjlali
D000327:Adsorption; D000465:Algorithms; D003198:Computer Simulation; D025802:Electric Capacitance; D011211:Electric Power Supplies; D004566:Electrodes; D037741:Fullerenes / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry; D008956:Models, Chemical; D012964:Sodium / Q000737:chemistry*; D013816:Thermodynamics
D037741:Fullerenes; D006219:Halogens; D012964:Sodium
Anode; BN nanostructure; DFT; Electronic properties; Sodium ion battery