N2O + SO2 reaction over Si- and C-doped boron nitride nanotubes: A comparative DFT study

Esrafili, Mehdi D.; Saeidi, Nasibeh

doi:10.1016/j.apsusc.2017.01.138

Cited by 27 publications

(4 citation statements)

References 61 publications

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“…The optimized structures of pristine BNNTs, 1B‐BNNTs, and 2B‐BNNTs are shown in Figure , and the optimized structures of NBs are shown in Figure . The calculated structure of our BNNTs models and NBs are in accord with to previous reports . Remarkably, Lee et al’s research shows that boron‐rich BNNTs could be created by keeping a boron‐rich growth condition and use an energetic boron source, which confirms its stability.…”

Section: Resultssupporting

confidence: 90%

Computational study on the interaction of nucleobases with boron‐rich boron nitride nanotubes

Wang

2018

Int J of Quantum Chemistry

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In this work, using density functional theory (DFT) calculations, we have systematically explored the NBs (NBs = A, T, C, G, and U) adsorption on boron‐rich BNNTs with antisite boron atom compared with pristine BNNTs. It is found that the excess boron atom of boron‐rich BNNTs greatly enhances the strength of BN system to adsorb NBs, and the NBs are favor to covalently bond to boron atom of BN system. Especially, the interaction between BN system and NBs is not only derived from the covalent BN or BO bond, but also partly due to the generated NH···N hydrogen bond. The charge transfer from NBs to BN system and the changes of energy gap demonstrate that the electronic structure of BN system is altered by NBs adsorption. The results indicate that the boron‐rich BNNTs are a superior candidate compared to the pristine BNNTs to adsorb NBs. It is expected that this results will provide a useful guide to develop novel boron nitride nanomaterials for adsorption and application of NBs.

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Section: Resultssupporting

confidence: 90%

Computational study on the interaction of nucleobases with boron‐rich boron nitride nanotubes

Wang

2018

Int J of Quantum Chemistry

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“…4). This energy barrier is very close to the results of Esrafili et al 25 Additionally, the negative value of the reaction energy indicated that the reaction step took place exothermically.…”

Section: Resultssupporting

confidence: 90%

“…[17][18][19] Bimetallic materials and zeolite-based catalysts have been used quite often for N 2 O reduction reactions. [20][21][22][23][24] Apart from bimetallic and transition metal catalysts, Si-and C-doped boron nitride nanotubes, 25 Al and Si-doped BN nanosheets, 26 (5,5) armchair boron nitride nanotube 27 and metaldoped boron nitride nanotubes 28 structures have been extensively investigated for N 2 O reduction reactions. Graphene, a one-atomthick layer of graphite, has arisen as an exclusive bunch of carbonaceous nanomaterials thanks to its superb physicochemical properties including electronic features and controllable surface characteristics.…”

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confidence: 99%

Mechanistic Insights into Catalytic Reduction of N₂O by CO over Cu-Embedded Graphene: A Density Functional Theory Perspective

Akça

Karaman

2021

ECS J. Solid State Sci. Technol.

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In this study, the mechanism of N2O reduction by CO over Cu-embedded graphene(CuG) surface was examined through Density Functional Theory(DFT) with Grimme-D2 dispersion correction. Cu-embedded graphene networks can be synthesized experimentally, and are less costly than plain graphene by virtue of the limited use of Cu atoms. Cu atoms strongly bond to defective structures and make the structure more stable. The binding energy between the defective graphene structure and the Cu atom was calculated as −3.92 eV. The Bader analysis was performed for CuG surface characteristics, and adsorption geometries of N2O and electron density difference maps were created. The results showed that the charge density of Cu atoms provided a high catalytic activity for reduction reactions. O* atom adsorbed to the surface renders O transfer easier. The results indicated that there were 0.16 ∣e∣ and 0.02 ∣e∣ electron were transferred from the surface to the N-terminated and O-terminated N2O molecule, respectively. The calculations proved that the surface possessed a high catalytic activity on O∗+N2O → N2 + O2 and CO + N2O → CO2 + N2 reduction reactions. This study paves the way for tailoring a high-performance electrocatalyst for NO2 reduction reaction by considering the high electrocatalytic activity and superior physicochemical properties of Cu-embedded graphene.

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“…Consequently, it is necessary to pursue the development of noble-metal-free active catalysts for nitrous oxide reduction with CO molecules. Thus, recently, different reports have been published where noble metal-free catalysts like Si@C 24 N 24 , 1 C-doped boron nitride nanocages, 1 Si and C-doped boron nitride nanotubes, 25 BN doped graphene, 12 C and Si-doped boron nitride nanosheets, 13 Si coordinated N-doped graphene, 26 and N, B, Si, P and S-doped C 60 fullerene 27 are used for the N 2 O reduction process. Likewise, various metal-decorated phthalocyanines have been widely used as catalysts and gas sensors, demonstrating excellent performance.…”

Section: Introductionmentioning

confidence: 99%

Exploring Si-centered phthalocyanine as a single atom catalyst for N₂O reduction: a DFT study

Khan,

Alsalhi,

Rahman

2024

Phys. Chem. Chem. Phys.

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N2O + SO2 reaction over Si- and C-doped boron nitride nanotubes: A comparative DFT study

Cited by 27 publications

References 61 publications

Computational study on the interaction of nucleobases with boron‐rich boron nitride nanotubes

Computational study on the interaction of nucleobases with boron‐rich boron nitride nanotubes

Mechanistic Insights into Catalytic Reduction of N₂O by CO over Cu-Embedded Graphene: A Density Functional Theory Perspective

Exploring Si-centered phthalocyanine as a single atom catalyst for N₂O reduction: a DFT study

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N2O + SO2 reaction over Si- and C-doped boron nitride nanotubes: A comparative DFT study

Cited by 27 publications

References 61 publications

Computational study on the interaction of nucleobases with boron‐rich boron nitride nanotubes

Computational study on the interaction of nucleobases with boron‐rich boron nitride nanotubes

Mechanistic Insights into Catalytic Reduction of N2O by CO over Cu-Embedded Graphene: A Density Functional Theory Perspective

Exploring Si-centered phthalocyanine as a single atom catalyst for N2O reduction: a DFT study

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Mechanistic Insights into Catalytic Reduction of N₂O by CO over Cu-Embedded Graphene: A Density Functional Theory Perspective

Exploring Si-centered phthalocyanine as a single atom catalyst for N₂O reduction: a DFT study