Redistribution of π and σ electrons in boron-doped graphene from DFT investigation

Liu, Juan; Liang, Tongxiang; Tu, Runqi; Wang, Lai; Liu, Yuejun

doi:10.1016/j.apsusc.2019.03.109

Cited by 33 publications

(10 citation statements)

References 62 publications

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“…As a result, an obvious alleviation of the charge density was noticed in the B‐doping area by the conserved domains database (CDD) analysis which is another convenient computational method to gain more insight into the metal/heteroatom dopant complex interactions with CBMs (Figure 9b). [103] Similar observations were reported in another study by Wang et al [105] …”

Section: Nature Of Bond Formation Through Dopingsupporting

confidence: 86%

“… [102] For a better understanding of the chemistry and bond formation between different heteroatoms and carbon matrices, it is necessary to study their valence electrons. Liu et al., [103] performed a DFT‐based analysis to investigate the redistribution of σ and π electrons of B and C‐atoms during covalent bond formation. It is established that the sp 2 ‐hybridized C‐atoms form a delocalized π ‐network through their electrons of p z orbitals in the monolayer graphene sheets.…”

Section: Nature Of Bond Formation Through Dopingmentioning

confidence: 99%

Section: Nature Of Bond Formation Through Dopingmentioning

confidence: 99%

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General Doping Chemistry of Carbon Materials

et al. 2022

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Carbon has an extraordinary ability to bind with itself and other elements, resulting in unique structures for a wide range of applications. Recently, intensive research has been focused on the properties of carbon‐based materials (CBMs) and on increasing their performance by doping them with metals and non‐metallic elements. While materials with excellent performance have been experimentally achieved, a fundamental knowledge of the relationship between the electronic, physical, and electrochemical properties and their structural features, particularly the chemistry of carbon‐based materials remains a top challenge. This review begins with the doping chemistries of CBMs, covering the role of electron affinity, orbital chemistry, the chemistry of band gap, conductivity, bonding type, spin redistribution, and conducting relevant comparisons. These will lead to providing an in‐depth understanding of the overall picture in the CBMs doping chemistry particularly as catalysts. The future research prospects and challenges for doped CBMs are highlighted.

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Section: Nature Of Bond Formation Through Dopingsupporting

confidence: 86%

Section: Nature Of Bond Formation Through Dopingmentioning

confidence: 99%

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General Doping Chemistry of Carbon Materials

et al. 2022

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“…Doping by n-type atoms (such as nitrogen and oxygen) and p-type atoms (such as beryllium and boron) have been studied using density functional theory (DFT) calculations. It has been found out that the semi-metallic zero bandgap graphene changes into a semiconducting p-type or n-type depending upon the type of the atom added as evidenced by the shift of Dirac point relative to the Fermi level [5][6][7][8][9] .…”

Section: Introductionmentioning

confidence: 99%

Comprehensive analysis of electronic properties due to N, O, Be, and B elements doped and adsorbed on graphene from DFT calculations

Raj¹,

Wahab²,

Johnson³

et al. 2021

Preprint

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Doping and adsorption of impurities affect the electronic properties of graphene. In this paper, using density functional theory (DFT) calculations, we present a comprehensive analysis of the effects of substitutional doping as well as atomic and diatomic adsorption on the electronic properties in graphene. Four elements, i.e., N, O, Be and B are considered. We find that (1) the substitutional doping with either of the four elements results in opening of the bandgap, and the bandgap increases with increase in the doping concentration. (2) The N, O and B atoms chemisorb on the graphene surface and open the bandgap, whereas Be atom physisorbs without changing the bandgap of pristine graphene. (3) Diatomic N2 and O2 physisorb on graphene and do not alter the bandgap, whereas both Be2 and B2 chemisorb on graphene but only B2 opens the band gap. The differences in the properties due to LDA and GGA exchange-correlation functionals, van der Waals correction terms, and system sizes are also presented. These results are compared with the existing literature, and possible underlying reasons for the existing significant discrepancies among literature are discussed.

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“…Nejati et al explored the effect of structural curvature of h-BN nanotubes on the cell voltage and showed that the larger diameter of the nanotube leads to better battery performance. It has been shown that during the synthesis or irradiation of h-BN, defects may occur, ,, such as vacancies, antisites, or edges, and theoretical calculations predict that they can affect electronic and magnetic properties of h-BN monolayers. − Several authors have worked on high-temperature Li-ion battery cells utilizing boron nitride aerogels and boron nitride nanotubes. − The aim of this study is to explore if and how these changes can affect the behavior of h-BN as anode for alkali-ion batteries.…”

Section: Introductionmentioning

confidence: 99%

Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries

et al. 2019

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Electrochemical energy storage has been at the center of interest over the past years due to the ever-faster technological development and the need for high-capacity batteries with high voltages and energy densities. Alkali batteries show the greatest potential for improving current characteristics, and this work examines several hexagonal boron nitride configurations as electrodes for ion batteries. First-principles calculations based on density functional theory have been used to study structural, electronic, and electrochemical properties of a graphenelike hexagonal boron nitride (h-BN) monolayer for various point defects. The maximum theoretical capacities for alkali earth metal ions adsorbed on the h-B9N8 monolayer are 762.264, 571.698, and 127.044 mAh/g, and average electrode potentials are 0.188, 0.009, and 5.735 V for the adsorption of Li+, Na+, and K+, respectively. Studied structures have been explored for the use as anode materials to hold alkali metal ions, namely, Li+, K+, and Na+, and we have found that for some cases, the alkali metal–h-BN structure shows metallic character, which leads to good electrical conductivity, without the change of structural geometry. Our results show that studied materials have characteristics suitable for the electrode-based ion batteries.

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Redistribution of π and σ electrons in boron-doped graphene from DFT investigation

Cited by 33 publications

References 62 publications

General Doping Chemistry of Carbon Materials

General Doping Chemistry of Carbon Materials

Comprehensive analysis of electronic properties due to N, O, Be, and B elements doped and adsorbed on graphene from DFT calculations

Inquisitive Geometric Sites in h-BN Monolayer for Alkali Earth Metal Ion Batteries

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