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.

Adsorption and sensor performance of transition metal-decorated zirconium-doped silicon carbide nanotubes for NO2 gas application: a computational insight

“…This also enables the movement of electrons from the valence band to the conduction band. 87 The inverse relationship between the electrical conductivity and energy gap can be illustrated using eqn (11) , as follows: σ = AT 2/3 e ( E g /2 KT ) where σ , A , T and K denote the electrical conductivity, constant, temperature, and Boltzmann constant, respectively. According to Table 2 and eqn (11) , it is evident that an increase in conductivity leads to a decrease in the energy gap, following the order of Z1-o (3.079 eV) > A2-o (2.667 eV) > A1-o (2.504 eV) > C1-o (2.095 eV), with the Cu-functionalized surface showing the most conducting surface.…”

“…This also enables the movement of electrons from the valence band to the conduction band. 87 The inverse relationship between the electrical conductivity and energy gap can be illustrated using eqn (11), as follows:…”

Molecular Simulation of the Effect of Electron Donor/Acceptor Groups on Fluvoxamine/Serotonin Interactions as a Strategy for COVID‐19 Mitigation

“…This analysis is based on the notion that groups of atoms bound together by chemical bonds can be thought of as molecules which are defined by the distribution of electron density between the atoms [40] . We can learn vital details about the molecule structure, including the position and strength of chemical bonds, the type of intermolecular interactions, and the stability of various molecular configurations, by evaluating this electron density using QTAIM [41] . The ρ(r) defines how electrons are distributed within the molecules, and this electrons density function lies at the core of QTAIM.…”

“…[40] We can learn vital details about the molecule structure, including the position and strength of chemical bonds, the type of intermolecular interactions, and the stability of various molecular configurations, by evaluating this electron density using QTAIM. [41] The ρ(r) defines how electrons are distributed within the molecules, and this electrons density function lies at the core of QTAIM. The probability density of finding an electron at a specific location in space is calculated by solving the Schrödinger equation for the molecular wave function and then calculating the square of the wave function.…”

Intermolecular interactions of cytosine DNA nucleoside base with Gallic acid and its Methylgallate and Ethylgallate derivatives

“…In this paper, we describe the noncovalent interactions of EGA, GA and MGA with three interactions each by their different reduced density gradients (RDGs). The NCI study was achieved with the help of Multiwfn, visual molecular dynamic (VMD) [50] and Gnuplot [51][52][53] software as presented in Figures 6, 7, and 8. The iso-surfaces of the RDG of these compounds were computed using multiwfn with an isovalue of 0.5.…”