Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery

Louis, Hitler; Isang, Bartholomew B.; Unimuke, Tomsmith O.; Gber, Terkumbur E.; Amodu, Ismail O.; Ikeuba, Alexander I.; Adeyinka, Adedapo S.

doi:10.1007/s10008-022-05300-0

Cited by 24 publications

(13 citation statements)

References 41 publications

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“…Origin software was employed in the plotting of the DOS for different scenarios of storage of the hydrogen molecule on the Ga 12 As 12 nanocage, and its representation is presented in Figure . The DOS plot displays the electronic properties of the occupied and virtual orbitals, which are also called the conduction band and valence band, alongside the energy of the Fermi level at each distinct quantized state . The plot provides information on the conductivity, stability, and storage capacity of the studied system to determine if it supports an increase in the amount of hydrogen molecule adsorption.…”

Section: Resultsmentioning

confidence: 99%

“…The DOS plot displays the electronic properties of the occupied and virtual orbitals, which are also called the conduction band and valence band, alongside the energy of the Fermi level at each distinct quantized state. 63 The plot provides information on the conductivity, stability, and storage capacity of the studied system to determine if it supports an increase in the amount of hydrogen molecule adsorption. The curves for the total DOS (TDOS) overlap the partial DOS (OPDOS).…”

Section: Density Of Statementioning

confidence: 99%

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Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

et al. 2023

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While hydrogen combustion generates a lot of energy and can be done in a variety of ways, the primary challenge in utilizing hydrogen energy is obtaining an efficient hydrogen storage material. Herein, the potential of Ga12As12 as a hydrogen adsorbent and storage material was investigated within the framework of density functional theory (GGA-DFT) computations at the B3LYP-GD3BJ/def2tzvp level of theory. The study was systematically conducted by increasing the number of molecular hydrogen adsorptions (n = 1–4) at Ga- and As- sites of the Ga12As12 adsorbent material. Results showed that adsorption on the As site is preferred as the hydrogen binding on this site is closer to the DoE requirement. Via DFT-GGA with the incorporation of D3 dispersion, we demonstrated that the Ga12As12 nanocluster can store up to four molecular hydrogens with a calculated gravimetric wt % of 5.71%, closer to the 6.5 wt % proposed by the DoE. Average binding energies for both As and Ga adsorption sites were observed to be −0.49 and −0.84 eV, respectively, which is within the range of H2 adsorption energy according to DoE. The electronic properties, thermodynamics, and the density of state disclosed a linear relationship with the increase in H2 adsorption. This trend is also seen in the adsorption energy, which shows a higher adsorption range as the number of hydrogen molecules on the Ga12As12 nanocage increases. Ab initio molecular dynamics simulations divulged that the studied system is considerably stable both at room temperature and at extreme temperatures. Based on the utilization of GGA exchange correlations, confirmation of stability via ab initio MD simulations, high desorption temperature (1454 K), and the computed gravimetric wt % (5.71), which is close to the DoE standard (6.5%), we strongly believe that proper surface engineering of the studied Ga12As12 nanocluster could further improve the overall properties and suitability toward hydrogen storage applications.

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Section: Resultsmentioning

confidence: 99%

Section: Density Of Statementioning

confidence: 99%

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

et al. 2023

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“…As result of only contribution from the outermost electrons (valence), second‐order nonlinear came to play. This is on the basis of electronic origin in optical nonlinearity of the electric dipole estimation [77] . To gain insights into the microscopy origin of nonlinear properties of the studied systems, static polarizability, anisotropy, static hyperpolarizability and dipole moment have been carefully evaluated.…”

Section: Resultsmentioning

confidence: 99%

“…This is on the basis of electronic origin in optical nonlinearity of the electric dipole estimation. [77] To gain insights into the microscopy origin of nonlinear properties of the studied systems, static polarizability, anisotropy, static hyperpolarizability and dipole moment have been carefully evaluated. The static polarizability presents a universal standard for the conformity of the treatment of excited states by density functional in a formally perfect behavior.…”

Section: Chemistryselectmentioning

confidence: 99%

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

et al. 2023

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Herein, the Kohn‐Sham K density functional theory (DFT) approach has been employed to investigate the adsorption and sensing efficacy of C23X (X=Zn, Ti, Ni, Fe, and Cr) nanoclusters towards a selected organochlorine derivative (chloronaphthalene). CLN@C23Ti (T1) and CLN@C23Cr (C1) complexes indicated stronger adsorption as confirmed by the adsorption energy values of −68.3384 and −49.3581 Kcal/mol. Also, higher change in charge transfers of −1.7134 and −1.0414 observed in C1 and T1 complexes respectively and this result was further strengthened by dipole moment analysis. C23Ti and C23Cr surfaces reflect higher dipole moment of 5.7126 and 4.7552 D respectively, indicating higher charge separation and stronger interactions upon the adsorption of chloronaphthalene (CLN). Rich blue color possessed by all complexes in the 3D isosurface of the Reduced Density Gradient (RDG) plots, signifies the presence of a very strong force of attraction as a result of hydrogen bond interaction. These results are consistent with the topological analysis and those of sensing mechanisms, thus, leading to a conclusive scientific report that C23Ti and C23Cr nanoclusters exhibit relatively better sensing efficacy for the detection of CLN. Hence, it can be employed in coupling future sensor device for CLN molecule.

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“…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.…”

Section: Noncovalent Interaction (Nci) For Ega Ga and Mga Analysismentioning

confidence: 99%

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

et al. 2023

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Ayodele Akinterinwa, [d] and Anagbogu G. Effa [d] 3,4,5-trihydroxybenzlic acid (gallic acid) and its derivatives exist mostly as secondary metabolites of the phenol family found in plants. Herein, the interaction of gallic acid (GA), methylgallic acid (MGA), ethylgallic acid (EGA) with cytosine (the most reactive part of DNA) has been studied in detail using first principle density functional theory (DFT). Several interaction configurations between the gallic acid and selected derivatives have been investigated using DFT at the M06-2X/6-31 + G(d,p) theoretical method, topological analysis based on quantum theory of atoms-in-molecule (QTAIM), and the noncovalent interaction (NCI) which aid in the understanding of interactions between studied compounds. The results obtained from the interaction energy and energy decomposition analysis (EDA) show that methylgallate (GA) has the largest interaction energy with cytosine, along with the strongest H-bond interaction and is best suited for drug design due to its lowest value of stabilization energy at the interaction site 1.Similarly, weak interactions were observed between EGA and cytosine of DNA between À 0.02 to 0.01 a.u with a sparing trace of H bond with the aid of non-covalent interaction (NCI). The reactivity of the studied compound depicts GA to be the most reactive. Although gallic acid competes favorably, this study, however, revealed the great potential of its derivatives: EGA and MGA having great potential for drug design. Their applications are vast and mostly hinged on antioxidant properties, especially in the pharmaceutical industry and, hence, form the basis of an effective class of phytomedicines.

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Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery

Cited by 24 publications

References 41 publications

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)

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

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Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery

Cited by 24 publications

References 41 publications

Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C23X)

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

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Product

Resources

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Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

Toward Site-Specific Interactions of nH₂ (n = 1–4) with Ga₁₂As₁₂ Nanostructured for Hydrogen Storage Applications

Organochlorine detection on transition metals (X=Zn, Ti, Ni, Fe, and Cr) anchored fullerenes (C₂₃X)