Inorganic graphenylene-like silicon carbide as anode material for Na batteries

Martins, Nicolas F.; Fabris, Guilherme S. L.; Maia, A. S.; Albuquerque, Anderson R.

doi:10.1016/j.flatc.2022.100410

Cited by 11 publications

(8 citation statements)

References 42 publications

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“…In this article, some examples of the TopIso3D Viewer applicability will be presented, implementing topological analyses in some classical systems such as the urea molecule and crystal, where a deeper approach was applied, or in systems studied by our research group, as in the lamellar niobate K 4 Nb 6 O 17 , in the adsorption of sodium on graphenylene-like silicon carbide, in the porous graphene nanotubes, and in the cubic KNbO 3 with oxygen vacancy, where some interesting topological details are evidenced. The main parameters used in the optimization of the different studied systems are presented in Table S3, in the SI.…”

Section: Resultsmentioning

confidence: 99%

“…TopIso3D Viewer version 1.0 has been used internally by the authors in the topological analysis of some systems we are interested in, , but with this manuscript, we are making it available for public use through the TopIso3D Viewer official web site (), as well as the repository links presented in the SI and the Data and Software Availability section.…”

Section: Discussionmentioning

confidence: 99%

“…This system, that shows the sodium adsorption process on a graphenylene-like silicon carbide (GLSC) sheet, is a great example to present some of the potentialities of TOPISO3D Viewer. It was previously presented in the literature by our research group, 18 and the optimization conditions are presented in the SI (Table S3).…”

Section: T H Imentioning

confidence: 99%

“…Since Bader and Essen launched the foundations of the QTAIM Theory, several authors have focused on improving the electronic understanding of chemical interactions in nonperiodic − or periodic systems. − In that precursor work, chemical interactions were characterized by the properties of the Laplacian of the electron density (∇ 2 ρ( r )), which is a scalar field derived from the charge density (ρ( r )). The basis of the QTAIM theory is the identification of the points where the field of ρ( r ) vanishes (critical points - CP) and the analysis of the three local curvatures of this field, which are the eigenvalues of the Hessian matrix of electron density (λ 1 , λ 2 , λ 3 ).…”

Section: Introductionmentioning

confidence: 99%

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TopIso3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces

Silva

Fabris

Albuquerque

et al. 2023

J. Chem. Inf. Model.

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We present TOPISO3D Viewer, a software with a user-friendly graphical interface, that generates three-dimensional maps to analyze descriptors based on the Quantum Theory of Atoms in Molecules (QTAIM), applied in periodic and nonperiodic systems. The software also automates the launching of topological analysis calculations through the TOPOND package and generates a report that facilitates the identification of the values of the calculated descriptors, in the Bond Critical Points (BCP) and Critical Points of the Laplacian of the electron density (LCP), facilitating the classification of chemical interactions. The map projects created can be stored in the form of HTML files, for later consultation through any type of browser. For validation of the software, several systems with 0−3D dimensions were studied. In addition, the topology of urea molecular crystal and its isolated molecule were revisited.

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Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: T H Imentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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TopIso3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces

Silva

Fabris

Albuquerque

et al. 2023

J. Chem. Inf. Model.

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“…In addition, IGP-SiC can be a good candidate for Na batteries with a high theoretical capacity (610.46 mAh g −1 ) and the absence of metal aggregation. 34 Recently, metal functionalization was investigated on IGP-SiC, improving hydrogen storage on the nanosheet. Thus, exciting gravimetric densities of 8.27 and 6.78 wt % were found for Li-and Nadecorated IGP-SiC, respectively.…”

Section: ■ Introductionmentioning

confidence: 99%

Strain Engineering to Improve the Electronic and Photocatalytic Properties of the Inorganic Graphenylene Based on SiC

Martins,

Laranjeira,

de Azevedo

et al. 2024

ACS Appl. Electron. Mater.

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Computational simulations based on density functional theory (DFT) were carried out to show that biaxial strain (ε; −10% to +10%) engineering is a smart choice to modify the main properties of the two-dimensional inorganic graphenylene-like silicon carbide (IGP-SiC). It was demonstrated that the compressive deformation leads to a buckling effect on the IGP-SiC; however, the planar configuration remains along the tensile strain. The IGP-SiC under both compressive (ε = 0 to −10%) and tensile (ε = 0 to +10%) regimes is thermally stable at 700 K, as unveiled by ab initio molecular dynamics simulations. By assessing the Raman spectrum, the E 2g modes are red-shifted with tensile strain, which is similar to the graphene's tendency. Also, tensile deformation reduces the band gap energy from 3.22 eV (ε = 0%) to 2.48 eV (ε = +10%), leading the IGP-SiC to a visible-light spectrum. On the other hand, the compressive regime induces an opening of the band-gap energy to 4.05 eV (ε = −10%). Other remarkable results for strained IGP-SiC are the photocatalytic properties maintained at biaxial strain because the band edges meet the oxidation and reduction standard potentials, especially for strain regimes from +4% to +10%. Besides this, the IGP-SiC under strain application is a suitable alternative in photocatalytic degradation and water desalination due to its good performance in all pH environments.

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