Dataset Information

Assessing the Performance of Al₁₂N₁₂ and Al₁₂P₁₂ Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries.

ABSTRACT: This study focused on the potential of aluminum nitride (Al₁₂N₁₂) and aluminum phosphide (Al₁₂P₁₂) nanomaterials as anode electrodes of lithium-ion (Li-ion), sodium-ion (Na-ion), and potassium-ion (K-ion) batteries as investigated via density functional theory (DFT) calculations at PBE0-D3, M062X-D3, and DSDPBEP86 as the reference method. The results show that the Li-ion battery has a higher cell voltage with a binding energy of -1.210 eV and higher reduction potential of -6.791 kcal/mol compared to the sodium and potassium ion batteries with binding energies of -0.749 and -0.935 eV and reduction potentials of -6.414 and -6.513 kcal/mol, respectively, using Al₁₂N₁₂ material. However, in Al₁₂P₁₂, increases in the binding energy and reduction potential were observed in the K-ion battery with values -1.485 eV and -7.535 kcal/mol higher than the Li and Na ion batteries with binding energy and reduction potential -1.483, -1.311 eV and -7.071, -7.184 eV, respectively. Finally, Al₁₂N₁₂ and Al₁₂P₁₂ were both proposed as novel anode electrodes in Li-ion and K-ion batteries with the highest performances.

SUBMITTER: Louis H

PROVIDER: S-EPMC9773795 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature

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Publications

Assessing the Performance of Al12N12 and Al12P12 Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries.

Louis Hitler H Ekereke Ernest E EE Isang Bartholomew B BB Ikeuba Alexander I AI Amodu Ismail O IO Gber Terkumbur E TE Owen Aniekan E AE Adeyinka Adedapo S AS Agwamba Ernest C EC

ACS omega 20221207 50

This study focused on the potential of aluminum nitride (Al12N12) and aluminum phosphide (Al12P12) nanomaterials as anode electrodes of lithium-ion (Li-ion), sodium-ion (Na-ion), and potassium-ion (K-ion) batteries as investigated via density functional theory (DFT) calculations at PBE0-D3, M062X-D3, and DSDPBEP86 as the reference method. The results show that the Li-ion battery has a higher cell voltage with a binding energy of -1.210 eV and higher re ...[more]

PMID: 36570229

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Project description:A SnO2/Ni/CNT nanocomposite was synthesized using a simple one-step hydrothermal method followed by calcination. A structural study via XRD shows that the tetragonal rutile structure of SnO2 is maintained. Further, X-ray photoelectron spectroscopy (XPS) and Raman studies confirm the existence of SnO2 along with CNTs and Ni nanoparticles. The electrochemical performance was investigated via cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and galvanostatic charge-discharge measurements. The nanocomposite has been used as an anode material for lithium-ion batteries. The SnO2/Ni/CNT nanocomposite exhibited an initial discharge capacity of 5312 mA h g-1 and a corresponding charge capacity of 2267 mA h g-1 during the first cycle at 50 mA g-1. Pristine SnO2 showed a discharge/charge capacity of 1445/636 mA h g-1 during the first cycle at 50 mA g-1. This clearly shows the effects of the optimum concentrations of CNTs and Ni. Further, the nanocomposite (SnNiCn) shows a discharge capacity as high as 919 mA h g-1 after 210 cycles at a current density of 400 mA g-1 in a Li-ion battery set-up. Thus, the obtained capacity from the nanocomposite is much higher compared to pristine SnO2. The higher capacity in the nanoheterostructure is due to the well-dispersed nanosized Ni-decorated stabilized SnO2 along with the CNTs, avoiding pulverization as a result of the volumetric change of the nanoparticles being minimized. The material accommodates huge volume expansion and avoids the agglomeration of nanoparticles during the lithiation and delithiation processes. The Ni nanoparticles can successfully inhibit Sn coarsening during cycling, resulting in the enhancement of stability during reversible conversion reactions. They ultimately enhance the capacity, giving stability to the nanocomposite and improving performance. Additionally, the material exhibits a lower Warburg coefficient and higher Li ion diffusion coefficient, which in turn accelerate the interfacial charge transfer process; this is also responsible for the enhanced stable electrochemical performance. A detailed mechanism is expressed and elaborated on to provide a better understanding of the enhanced electrochemical performance.

Dataset Information

Assessing the Performance of Al₁₂N₁₂ and Al₁₂P₁₂ Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries.

Publications

Assessing the Performance of Al<sub>12</sub>N<sub>12</sub> and Al<sub>12</sub>P<sub>12</sub> Nanostructured Materials for Alkali Metal Ion (Li, Na, K) Batteries.

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