A DFT study of structural, electronic and optical properties of heteroatom doped monolayer graphene

Thakur, Samir; Borah, Sankar Moni; Adhikary, Nirab C.

doi:10.1016/j.ijleo.2018.04.099

Cited by 20 publications

(8 citation statements)

References 21 publications

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“…The graphics show that the positive regions cover mainly the hydrogen atoms, and the negative regions cover the oxygen atoms, suggesting a high electron density around the oxygen atoms. These results are in good agreement with those reported by Thakur et al 36 Furthermore, it is consistent with the previous observation that oxygen atoms have high electronegativity values.…”

Section: Electrostatic Potentialsupporting

confidence: 94%

Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective

Díaz‐Ballote

Maldonado-López

San-Pedro

et al. 2022

JSCS

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Glycerol (G) is the major co-product of biodiesel in the transesteri-fication process. As the clean energy demand increases, the G production also increases and new ways of re-using it are needed. In the last decade, some experimental studies claimed that G and its derivative, malonic acid (MA), could be used as corrosion inhibitors. Yet, at the present, there is few evidence of it and more studies are needed to confirm that G and MA would have a good performance in metal protection. The present work aims to study the reactivity of G and MA, since reactivity and inhibition are intimately linked. Density functional theory (DFT) at the B3YLP/6-31G++ level of theory was used to study both molecules? reactivity. The global and local quantum parameters derived are used to assess the reactivity of both molecules. Analysis of the calculated reactivity descriptors suggest that G and MA should exhibit an acceptable corrosion efficiency, but MA showed greater potential as corrosion inhibitor.

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Section: Electrostatic Potentialsupporting

confidence: 94%

Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective

Díaz‐Ballote

Maldonado-López

San-Pedro

et al. 2022

JSCS

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“…The bond lengths of C-C (at the center) and C-H (at the edge) in the nanoake were calculated to be approximately 1.419Å and 1.093Å, respectively, consisting well with the results in previous literatures. [40][41][42] In the CrGNF, the radius of the doped Cr atom ($1.852Å) is larger than that of C atom ($0.913Å), resulting in the additional stress in the nanoake. The calculated optimized geometry of the CrGNF in Fig.…”

Section: Resultsmentioning

confidence: 99%

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Xiang

Yang

et al. 2019

RSC Adv.

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“…Free valencies resulting from cutting the molecular cluster from the 2D BN are saturated with hydrogen atoms, what is a common practice in molecular fragmentation methods. [30] It should be noted that the same approach was utilized for other types of h-BN 2D defects in a recent work of Mokkath and Schwingenschlögl [25] and Reimers et al, [26] as well as in a study of the doped graphene by Thakur et al [31] Geometries of all the molecules under study were obtained by the optimization procedure on the DFT level with a dispersion-corrected B97-D3 functional [32,33] and TZVP [34] basis set (the def1 version). The examination of harmonic frequencies for the obtained structures was performed in order to confirm that the stationary points are indeed local minima on the potential energy hypersurface.…”

Section: Theoretical Methodsmentioning

confidence: 97%

“…Free valencies resulting from cutting the molecular cluster from the 2D BN are saturated with hydrogen atoms, what is a common practice in molecular fragmentation methods . It should be noted that the same approach was utilized for other types of h ‐BN 2D defects in a recent work of Mokkath and Schwingenschlögl and Reimers et al, as well as in a study of the doped graphene by Thakur et al…”

Section: Theoretical Methodsmentioning

confidence: 99%

Exploring point defects in hexagonal boron‐nitrogen monolayers

Korona

Chojecki

2019

Int J of Quantum Chemistry

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A comprehensive theoretical study of selected point defects for a monolayer of hexagonal boron nitride (h‐BN) is presented. Two‐dimensional structures were simulated through large h‐BN molecular clusters and used to examine various defects, like: atom vacancies, atom substitutions, or distortions of the hexagonal lattice. Since carbon contaminations are very common in the h‐BN technology, a particular attention has been paid to carbon impurities. The calculations of IR spectra for the doped molecular clusters reveal the presence of additional frequencies, which in many cases correspond to defect‐bound modes. In particular, when two carbon atoms are close to each other, a localized stretching CC mode of a high intensity has been found, with a frequency value of about 100‐200 cm–1 higher than for collective BN stretch frequencies. Absorption UV‐Vis spectra obtained from time‐dependent density functional theory show that the inclusion of impurities results in an emergence of several low‐energy electronic excitations, from which some are localized on a defect, while other are delocalized. Energies of these excitations are strongly dependent on the defect type, and they range from about 0.7 to 6.1 eV for the lowest excitations. Based on UV‐Vis spectra we propose several candidates which could be responsible for the experimental 4 eV color band. These defects are built from two or four adjacent carbon atoms and have the lowest excitation ranging from 3.9 to 4.8 eV, which is strongly localized on the defect.

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A DFT study of structural, electronic and optical properties of heteroatom doped monolayer graphene

Cited by 20 publications

References 21 publications

Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective

Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Exploring point defects in hexagonal boron‐nitrogen monolayers

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