Glucose/Fe-doped C<sub>70</sub> fullerene hybrid biosensor: theoretical study

Al-Khaza’leh, Khaled; Almahmoud, Emad; Talla, Jamal A.

doi:10.1080/1536383x.2020.1759040

Cited by 7 publications

(3 citation statements)

References 37 publications

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“…For this case, we found adsorption energy of −2.24 eV, a value nearly that reported by Chigo et al. for a [BNF‐B 6 ]‐system, [56] and highest with respect to the Fe‐doped C 70 fullerene system; [57] although in the last one, no chemisorption exists.…”

Section: Resultssupporting

confidence: 82%

Insights on α‐Glucose Biosensors/Carriers Based on Boron‐Nitride Nanomaterials from an Atomistic and Electronic Point of View

2022

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The interaction of α-glucose with a BN-nanosheet, BN-nanotube, and BN-fullerene, was analyzed from an atomistic and electronic point of view, to evaluate such nanostructures as possible carriers and/or biosensors of the α-glucose molecule. Adsorption energies are in the range of physisorption (À 0.79 eV to À 0.91 eV) for the BN-nanosheet and -nanotube, and chemisorption (À 2.24 eV to À 2.35 eV), for the BN-fullerene. All systems, exhibit semiconductor-like behavior and great stability according to j LUMO-HOMO j energy gap [Gap LH ] and chemical potential values, respectively. For the BN-nanosheet and -nanotube, the stabilization of the complexes is through hydrogen bonds, while for BN-fullerene is through a covalent bond and charge transfer. Furthermore, the BN-fullerene is able to dissociate the α-glucose molecule, which could help to decomposer such a compound, and be used for biological applications. The data taking into consideration solvent effects have no significant impact with respect to gas phase, except in the dipole moment (M d ) where we noticed an increase up to ~45 %. Our results suggest that BN-nanosheet and -nanotube, may act as biosensors, while BN-fullerene, may serve as a carrier or degrader of the α-glucose molecule.

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Section: Resultssupporting

confidence: 82%

Insights on α‐Glucose Biosensors/Carriers Based on Boron‐Nitride Nanomaterials from an Atomistic and Electronic Point of View

2022

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“…A 3 × 3 × 1 Monkhorst–Pack k -point grid was chosen to separate the Brillouin zone, and a smearing of 0.005 Ha was applied for structural optimization. , The convergence threshold of energy, force, and displacement on each atom during structure relaxation was 2 × 10 –5 Ha, 0.004 Ha/Å, and 0.005 Å, respectively. The implicit solvation model, conductor-like screening model (COSMO) was applied to simulate the aqueous environment with a dielectric constant of 78.54. , The adsorption energies of different species in solution on the CNT surface were defined as E ads = E AB – E A – E B , where E A , E B , and E AB correspond to the energy of adsorbate, CNT, and adsorbate–CNT systems, respectively. The more negative value means stronger adsorption.…”

Section: Methodsmentioning

confidence: 99%

“…The implicit solvation model, conductor-like screening model (COSMO) was applied to simulate the aqueous environment with a dielectric constant of 78.54. 57,58 The adsorption energies of different species in solution on the CNT surface were defined as…”

Section: Catalytic Performance Evaluation Equation 1 Is Used To Calcu...mentioning

confidence: 99%

Nonacid Carbon Materials as Catalysts for Monoethanolamine Energy-Efficient Regeneration

Liu

et al. 2023

Environ. Sci. Technol.

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In the CO2 capture process, solid acid catalysts have been widely adopted to decrease energy consumption in the amine regeneration process owing to abundant acid sites. However, acid sites unavoidably degenerate in the basic amine solution. To address the challenge, nonacid carbon materials including carbon molecular sieves, porous carbon, carbon nanotubes, and graphene are first proposed to catalyze amine regeneration. It is found that carbon materials can significantly increase the CO2 desorption amount by 47.1–72.3% and reduce energy consumption by 32–42%. In 20 stability experiments, CO2 loading was stable with the max difference value of 0.01 mol CO2/mol monoethanolamine (MEA), and no obvious increase in the relative heat duty (the maximum difference is 4%) occurred. The stability of carbon materials is superior to excellent solid acid catalysts, and the desorption performance is comparable. According to the results of theoretical calculation and experimental characterization, the electron-transfer mechanism of nonacid carbon materials is proposed, which is not only beneficial for MEA regeneration but also the probable reason for the stable catalytic activity. Owing to the excellent catalytic performance of carbon nanotube (CNT) in the HCO3 – decomposition, nonacid carbon materials are quite promising to enhance the desorption performance of novel blend amines, which will further reduce the cost of carbon capture in the industry. This study provides a new strategy to develop stable catalysts used for amine energy-efficient regeneration.

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Stability and electronic properties of hybrid coaxial carbon nanotubes–boron nitride nanotubes under the influence of electric field

Talla

2021

Appl. Phys. A

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Glucose/Fe-doped C₇₀ fullerene hybrid biosensor: theoretical study

Cited by 7 publications

References 37 publications

Insights on α‐Glucose Biosensors/Carriers Based on Boron‐Nitride Nanomaterials from an Atomistic and Electronic Point of View

Insights on α‐Glucose Biosensors/Carriers Based on Boron‐Nitride Nanomaterials from an Atomistic and Electronic Point of View

Nonacid Carbon Materials as Catalysts for Monoethanolamine Energy-Efficient Regeneration

Stability and electronic properties of hybrid coaxial carbon nanotubes–boron nitride nanotubes under the influence of electric field

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Glucose/Fe-doped C70 fullerene hybrid biosensor: theoretical study

Cited by 7 publications

References 37 publications

Insights on α‐Glucose Biosensors/Carriers Based on Boron‐Nitride Nanomaterials from an Atomistic and Electronic Point of View

Insights on α‐Glucose Biosensors/Carriers Based on Boron‐Nitride Nanomaterials from an Atomistic and Electronic Point of View

Nonacid Carbon Materials as Catalysts for Monoethanolamine Energy-Efficient Regeneration

Stability and electronic properties of hybrid coaxial carbon nanotubes–boron nitride nanotubes under the influence of electric field

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Glucose/Fe-doped C₇₀ fullerene hybrid biosensor: theoretical study