DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier

El-Barbary, A. A.; Al-Khateeb, Mohammed A.

doi:10.4236/graphene.2021.104004

Cited by 5 publications

(2 citation statements)

References 47 publications

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“…Other carbon nanostructures can be classified based on their Gaussian curvature: carbon nanotubes [ 53 , 54 , 55 , 56 ] and nanocones [ 57 , 58 , 59 , 60 , 61 ]—and ideal graphene—have null Gaussian curvature, as the material stays flat in at least one of its principal directions. Others, such as fullerenes, form closed structures having positive curvatures.…”

Section: Introductionmentioning

confidence: 99%

Gaussian Curvature Effects on Graphene Quantum Dots

2022

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In the last few years, much attention has been paid to the exotic properties that graphene nanostructures exhibit, especially those emerging upon deforming the material. Here we present a study of the mechanical and electronic properties of bent hexagonal graphene quantum dots employing density functional theory. We explore three different kinds of surfaces with Gaussian curvature exhibiting different shapes—spherical, cylindrical, and one-sheet hyperboloid—used to bend the material, and several boundary conditions regarding what atoms are forced to lay on the chosen surface. In each case, we study the curvature energy and two quantum regeneration times (classic and revival) for different values of the curvature radius. A strong correlation between Gaussian curvature and these regeneration times is found, and a special divergence is observed for the revival time for the hyperboloid case, probably related to the pseudo-magnetic field generated by this curvature being capable of causing a phase transition.

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Section: Introductionmentioning

confidence: 99%

Gaussian Curvature Effects on Graphene Quantum Dots

2022

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“…Therefore such systems will be helpful in highly sophisticated energy management systems such as described in [11]. The simulation approach has once again proven to be highly successful in solving various scientific and engineering problems, see, e.g., [12].…”

Section: Introductionmentioning

confidence: 99%

Modeling and Implementation of a Highly Efficient Solar-Powered Storage Installation through Self-Reconfigurable Batteries

Zavos¹,

Danilov²,

Notten³

2022

OJEE

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A novel biochar-based 3D composite for ultrafast and selective Cr(VI) removal in electroplating wastewater

Yang,

Wang,

Zhao

et al. 2024

Biochar

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In this study, a newly developed composite of biochar-poly(m-phenylenediamine) (BC-PmPD) exhibiting a distinct skeletal structure was synthesized for the purpose of extracting Cr(VI) from aqueous solutions. BC was employed as a supportive carrier onto which PmPD nanoparticles were uniformly affixed through in-situ polymerization and oxidation synthesis, both within and outside the layered configuration of BC. The structural stability and morphologies of BC-PmPD were assessed utilizing Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy, thermogravimetric analysis, analysis of specific surface area and pore size, X-ray photoelectron spectroscopy (XPS), and X-ray diffraction. In comparison to other modified BCs reported, BC-PmPD exhibited the highest Cr(VI) removal rate. Specifically, at 303 K, BC-PmPD achieved a maximum Cr(VI) removal capacity of 775 mg g−1, surpassing the capabilities of unmodified BC and PmPD by 10.4 and 2.13 times, respectively. Analyses involving XPS, FTIR, and density functional theory calculation confirmed that proton transfer happened between protonated amine (−NH2) functional group within the structure of BC-PmPD and HCrO4− before the formation of hydrogen bond. Subsequently, environmentally persistent free radicals facilitated the reduction of the adsorbed Cr(VI). Quantification of the functional groups indicated that the amino group was responsible for 93.0% of the Cr(VI) adsorption in BC-PmPD. BC-PmPD displayed potent adsorption and reduction capabilities, alongside notable stability, repeatability, and promising potential for application in the remediation for high concentrations of Cr(VI) in electroplating wastewater scenarios. Graphical Abstract

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DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier

Cited by 5 publications

References 47 publications

Gaussian Curvature Effects on Graphene Quantum Dots

Gaussian Curvature Effects on Graphene Quantum Dots

Modeling and Implementation of a Highly Efficient Solar-Powered Storage Installation through Self-Reconfigurable Batteries

A novel biochar-based 3D composite for ultrafast and selective Cr(VI) removal in electroplating wastewater

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