Structural characterization of nitrogen-doped <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si35.svg" display="inline" id="d1e353"><mml:mi>γ</mml:mi></mml:math>-graphynes by computational X-ray spectroscopy

Zhang, Bingbing; Jiang, Ming; Li, Hao-Qing; Song, Xiu-Neng; Wang, Chuan‐Kui; Hua, Weijie; Ma, Yong

doi:10.1016/j.carbon.2023.118301

Carbon

2023

DOI: 10.1016/j.carbon.2023.118301

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Structural characterization of nitrogen-doped γ-graphynes by computational X-ray spectroscopy

Bingbing Zhang

Ming Jiang

Hao-Qing Li

et al.

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2024

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Cited by 2 publications

References 55 publications

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Oxygen-containing functional groups of activated carbon fibers as efficient oxygen transfer channels for H2S catalytic oxidation at room temperature

Liu,

Wang,

Yang

et al. 2024

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Oxygen-containing functional groups of activated carbon fibers as efficient oxygen transfer channels for H2S catalytic oxidation at room temperature

Liu,

Wang,

Yang

et al. 2024

Fuel

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Global Impact and Balancing Act: Deciphering the Effect of Fluorination on B 1s Binding Energies in Fluorinated h-BN Nanosheets

Xiao,

Zhang,

Wang

et al. 2024

Precision Chemistry

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X-ray photoelectron spectroscopy (XPS) is an important characterization tool in the pursuit of controllable fluorination of two-dimensional hexagonal boron nitride (h-BN). However, there is a lack of clear spectral interpretation, and seemingly conflicting measurements exist. To discern the structure−spectroscopy relation, we performed a comprehensive first-principles study on the boron 1s edge XPS of fluorinated h-BN (F-BN) nanosheets. By gradually introducing 1−6 fluorine atoms into different boron or nitrogen sites, we created various F-BN structures with doping ratios ranging from 1 to 6%. Our calculations reveal that fluorines landed at boron or nitrogen sites exert competitive effects on the B 1s binding energies (BEs), leading to red or blue shifts in different measurements. Our calculations affirmed the hypothesis that fluorination affects 1s BEs of all borons in the π-conjugated system, opposing the transferability from h-BN to F-BN. Additionally, we observe that BE generally increases with higher fluorine concentration when both borons and nitrogens are nonexclusively fluorinated. These findings provide critical insights into how fluorination affects boron's 1s BEs, contributing to a better understanding of fluorination functionalization processes in h-BN and its potential applications in materials science.

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Structural characterization of nitrogen-doped γ-graphynes by computational X-ray spectroscopy

Cited by 2 publications

References 55 publications

Oxygen-containing functional groups of activated carbon fibers as efficient oxygen transfer channels for H2S catalytic oxidation at room temperature

Oxygen-containing functional groups of activated carbon fibers as efficient oxygen transfer channels for H2S catalytic oxidation at room temperature

Global Impact and Balancing Act: Deciphering the Effect of Fluorination on B 1s Binding Energies in Fluorinated h-BN Nanosheets

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