Boron-substituted graphyne as a versatile material with high storage capacities of Li and H2: a multiscale theoretical study

Lu, Ruifeng; Rao, Dewei; Meng, Zhaoshun; Zhang, Xuebiao; Xu, Genjian; Liu, Yuzhen; Kan, Erjun; Xiao, Chuanyun; Deng, Kaiming

doi:10.1039/c3cp52364k

Cited by 102 publications

(41 citation statements)

References 78 publications

(81 reference statements)

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“…Subsequently, experimental reports on the synthesis of graphyne and graphyne-4 in the experiment, which fully demonstrated the excellent editability and diverse geometry of graphyne [5,[8][9][10]. At the same time, the research about the application of charge mobility of graphyne [11,12], mechanical properties [13,14], nanobelt characteristics [15][16][17], and electrodes in lithium batteries [18,19], hydrogen storage and lithium storage [20][21][22][23][24][25][26], and gas separation [27] are also about emerge. Graphyne has the natural advantage of being able to perform a large number of preparations at low temperatures and achieve the control of the planar pore size, making up for some of the natural defects of conventional carbon materials.…”

Section: Introductionmentioning

confidence: 92%

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Lin

Liu

Zhang

2020

Mater. Res. Express

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Based on the first-principles of density functional theory, this paper systematically studied the effect of tensile and compression deformation on the electrical properties of graphyne. The study show that the graphyne has an direct and adjustable band gap under deformation. Under uniaxial deformation, the band gap tend to be in the decline with the increase of the deformation, but under biaxial deformation, the band gap is positively correlated with the deformation, which increases with the rising of the tension deformation, and decreases with the increase of the compression deformation. The band gap value calculated by the HSE06 method is larger than what is obtained by the GGA method, but the shape characteristics of the band structure obtained by the two are basically the same, as well as the same trend between band gap and strain. With the tensile and compressive deformations increase, the charge transfer between C atoms in the graphyne is intensified. Compressive deformation makes the graphyne system more stable, while tensile deformation reduces the stability of graphyne. Compared with uniaxial, biaxial deformation has a more severe effect on the stability and band gap of the graphyne system, but less on charge transfer.

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Section: Introductionmentioning

confidence: 92%

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Lin

Liu

Zhang

2020

Mater. Res. Express

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“…The E ad of H 2 can be influenced by the redistribution of charge density. Several works [4,33,34] have demonstrated that the charge transfer between doped metals and host materials generates an induced electric field, which can polarize the adsorbed H 2 molecules and strengthen their interactions. By calculating how the charge distribution on Ca changes as more H 2 molecules are adsorbed, we found that the charge accumulation between Ca and H 2 becomes significant with the addition of H 2 molecules, implying stronger electrostatic interactions and thus an enhancement of the E ad with more hydrogen molecules.…”

Section: H 2 Adsorptionmentioning

confidence: 99%

Theoretical study of H2 adsorption on metal-doped graphene sheets with nitrogen-substituted defects

Rao

Wang

Meng

et al. 2015

International Journal of Hydrogen Energy

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a b s t r a c tIn the present work, we perform a theoretical study of light metal (Li, Na, and Ca) doping and H 2 adsorption on graphene sheets with N-substituted defects. Through density functional theory calculations, the adsorption energies, density of states, and extent of charge transfer in systems featuring H 2 adsorption on metal-doped species (ideal, pyridinic, and pyrrolic graphene sheets) are obtained, and we determine that both N and metal atoms play important roles in H 2 adsorption. In addition, molecular dynamics simulations are employed to evaluate the nature of H 2 adsorption at room temperature. All computational results indicated that Ca-doped pyrrolic graphene could be expected as a promising candidate for H 2 storage.

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“…此外, 电离势能随电场以及功函数的增加而线性降低, 也证明了场发射性能的提高 [46] . 理论计算结果表明, B原子适当地取代石墨炔的一些碳原子, 所获得的B掺杂的石墨炔能预嵌入部分锂, 是一类优良的储氢材料 [47] . Zhang课题组 [48] [49] .…”

Section: 催化性质unclassified

Progress and prospect of two dimensional carbon graphdiyne

Chen

Liu

2016

Chin. Sci. Bull.

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Boron-substituted graphyne as a versatile material with high storage capacities of Li and H2: a multiscale theoretical study

Cited by 102 publications

References 78 publications

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Density functional theory study on electrical properties of graphyne propane under tension and compression deformation

Theoretical study of H2 adsorption on metal-doped graphene sheets with nitrogen-substituted defects

Progress and prospect of two dimensional carbon graphdiyne

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