Structural, optical, morphological and charge transfer properties of CeO2/MWCNTs nanocomposite and their photocatalytic activity of organic dye degradation

Abimannan, Gomathi; Prabhu, Shivananda; Ravichandran, Siranjeevi; Anjalin, F. Mary; Kumar, K. Yogesh; Maadeswaran, P.

doi:10.1007/s10971-022-06001-w

Cited by 9 publications

(4 citation statements)

References 48 publications

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“…The magnitude of charge transfer is largely determined by the distance and orientation between the molecules, as well as the electron affinity of the acceptor molecule. The formation of charge transfer complexes can influence the electronic structure and properties of the individual molecules involved, leading to changes in their reactivity and optical properties. , …”

Section: Resultsmentioning

confidence: 99%

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Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y₃N@C₈₀ and Figure-of-Eight Nanoring

Liu

Zhang

2023

ACS Omega

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A new supramolecular complex with a dimeric structure (2Y3N@C80⊂OPP) constructed by metallofullerene Y3N@I h-C80 and figure-of-eight molecular nanoring of oligoparaphenylene (OPP) was investigated using dispersion-corrected density functional theory (DFT-D3). The interactions between the Y3N@I h-C80 guest and the OPP host were studied theoretically at the B3LYP-D3/6-31G(d)∼SDD level. By analyzing geometric characteristics and host–guest binding energies, it is revealed that the OPP is an ideal host molecule for the Y3N@I h-C80 guest. Typically, the OPP can well induce the orientation of the endohedral Y3N cluster on the plane of nanoring. Meanwhile, the configuration of the dimeric structure demonstrates that OPP presents excellent elastic adaptability and shape flexibility during the encapsulation of Y3N@I h-C80. Highly accurate binding energy suggests that 2Y3N@C80⊂OPP (∼−443.82 kJ mol–1 at the ωB97M-V/def2-QZVPP level of theory) is an extremely stable host–guest complex. Thermodynamic information indicates that the formation of the 2Y3N@C80⊂OPP dimer is thermodynamically spontaneous. Furthermore, electronic property analysis reveals that this dimeric structure has a strong electron-attracting ability. Energy decomposition and real-space function analyses of host–guest interactions reveal the characteristics and nature of the noncovalent interactions in the supramolecules. These results provide theoretical support for the design of new host–guest systems based on metallofullerene and nanoring.

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Section: Resultsmentioning

confidence: 99%

“…The formation of charge transfer complexes can influence the electronic structure and properties of the individual molecules involved, leading to changes in their reactivity and optical properties. 48 , 49 …”

Section: Resultsmentioning

confidence: 99%

Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y₃N@C₈₀ and Figure-of-Eight Nanoring

Liu

Zhang

2023

ACS Omega

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“…Therefore, they show apparent advantages in the fields of luminescent materials, catalysts, electrode materials, and detection. 21,22 Compared to other metal oxide nanomaterials, CeO 2 is the least toxic to human cells. For instance, Asati et al discovered that CeO 2 nanoparticles exhibit oxidase-like activity and can directly catalyze the oxidation reaction of TMB under acidic conditions without the addition of H 2 O 2 , simplifying the detection process and avoiding H 2 O 2 decomposition.…”

Section: Introductionmentioning

confidence: 99%

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confidence: 99%

Hydroquinone colorimetric sensing based on core–shell structured CoFe₂O₄@N-GQDs@CeO₂ nanocomposites as oxidase mimics

Lei,

Li,

Guo

et al. 2024

New J. Chem.

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Design of a High-Performance WO3/g-C3N4 Z-Scheme Photocatalyst for Effective Phenol Degradation and Antibacterial Activity

Prabhuraj,

Gomathi,

Priyadharsan

et al. 2024

J Clust Sci

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Structural, optical, morphological and charge transfer properties of CeO2/MWCNTs nanocomposite and their photocatalytic activity of organic dye degradation

Cited by 9 publications

References 48 publications

Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y₃N@C₈₀ and Figure-of-Eight Nanoring

Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y₃N@C₈₀ and Figure-of-Eight Nanoring

Hydroquinone colorimetric sensing based on core–shell structured CoFe₂O₄@N-GQDs@CeO₂ nanocomposites as oxidase mimics

Design of a High-Performance WO3/g-C3N4 Z-Scheme Photocatalyst for Effective Phenol Degradation and Antibacterial Activity

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Structural, optical, morphological and charge transfer properties of CeO2/MWCNTs nanocomposite and their photocatalytic activity of organic dye degradation

Cited by 9 publications

References 48 publications

Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y3N@C80 and Figure-of-Eight Nanoring

Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y3N@C80 and Figure-of-Eight Nanoring

Hydroquinone colorimetric sensing based on core–shell structured CoFe2O4@N-GQDs@CeO2 nanocomposites as oxidase mimics

Design of a High-Performance WO3/g-C3N4 Z-Scheme Photocatalyst for Effective Phenol Degradation and Antibacterial Activity

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Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y₃N@C₈₀ and Figure-of-Eight Nanoring

Theoretical Study on a Supramolecular Dimeric Structure Constructed by Metallofullerene Y₃N@C₈₀ and Figure-of-Eight Nanoring

Hydroquinone colorimetric sensing based on core–shell structured CoFe₂O₄@N-GQDs@CeO₂ nanocomposites as oxidase mimics