Modulation of thermal conductivity of single-walled carbon nanotubes by fullerene encapsulation: the effect of vacancy defects

Yu, Li; Jiang, Jin-Wu

doi:10.1039/d2cp04638e

Cited by 5 publications

(3 citation statements)

References 46 publications

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“…Compared with pure CdS and pure TiO 2 , the absorbance of CdS-C 60 and CdS-C 60 /TiO 2 increased, showing that the band gaps of various semiconductor catalysts overlapped in the ultraviolet and visible regions, respectively, which is conducive to improving their photocatalytic performance. The C 60 -modified sample’s absorption band edge shows some redshift, indicating that C 60 can narrow the catalyst’s band gap, which is due to the interaction between the components, causing surface lattice oxygen vacancy and other defects [ 25 , 26 , 27 ]. The results above indicate that the crystal structure of TiO 2 is alterable by CdS and C 60 , leading to the creation of defects on the surface lattice.…”

Section: Resultsmentioning

confidence: 99%

C60- and CdS-Co-Modified Nano-Titanium Dioxide for Highly Efficient Photocatalysis and Hydrogen Production

Zhang,

Liang,

Gao

et al. 2024

Materials

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The inherent properties of TiO2, including a wide band gap and restricted spectral response range, hinder its commercial application and its ability to harness only 2–3% of solar energy. To address these challenges and unlock TiO2’s full potential in photocatalysis, C60- and CdS-co-modified nano-titanium dioxide has been adopted in this work to reduce the band gap, extend the absorption wavelength, and control photogenerated carrier recombination, thereby enhancing TiO2’s light-energy-harnessing capabilities and hydrogen evolution capacity. Using the sol-gel method, we successfully synthesized CdS-C60/TiO2 composite nanomaterials, harnessing the unique strengths of CdS and C60. The results showed a remarkable average yield of 34.025 μmol/h for TiO2 co-modified with CdS and C60, representing a substantial 17-fold increase compared to pure CdS. Simultaneously, the average hydrogen generation of C60-modified CdS surged to 5.648 μmol/h, a notable two-fold improvement over pure CdS. This work opens up a new avenue for the substantial improvement of both the photocatalytic degradation efficiency and hydrogen evolution capacity, offering promise of a brighter future in photocatalysis research.

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Section: Resultsmentioning

confidence: 99%

C60- and CdS-Co-Modified Nano-Titanium Dioxide for Highly Efficient Photocatalysis and Hydrogen Production

Zhang,

Liang,

Gao

et al. 2024

Materials

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“…Machine learning interatomic potentials (MLIPs), as computationally efficient alternatives to QM-based methods, have gained attention for their ability to capture complex atomic interactions and predict material properties with remarkable precision, enabling the exploration of extensive chemical spaces and previously inaccessible molecular dynamics (MD). There have been numerous efforts to develop MLIPs specifically for pure C. [23][24][25][26][27][28][29][30][31][32][33][34] These studies aim to improve the accuracy and transferability of the potential by training on dataset covering a broad spectrum of atomic environments and configurations, such as MD trajectories at different temperatures and pressures 23,24 or including 0D-3D systems to have diverse boundary conditions 25,26 to capture the bond diversity. Based on specific applications, ongoing efforts aim to improve MLIPs by presenting different versions.…”

Section: Introductionmentioning

confidence: 99%

Transferable Machine Learning Interatomic Potential for Carbon Hydrogen Systems

Faraji,

Liu

2024

Preprint

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In this study, we developed a machine learning interatomic potential based on artificial neural networks (ANN) to model carbon-hydrogen (C-H) systems. The ANN potential was trained on a dataset of C-H clusters obtained through density functional theory (DFT) calculations. Through comprehensive evaluations against DFT results, including predictions of geometries and formation energies across 0D-3D systems comprising C and C-H, as well as modeling various chemical processes, the ANN potential demonstrated exceptional accuracy and transferability. Its capability to accurately predict lattice dynamics, crucial for stability assessment in crystal structure prediction, was also verified through phonon dispersion analysis. Notably, its accuracy and computational efficiency in calculating force constants facilitated the exploration of complex energy landscapes, leading to the discovery of a novel C polymorph. These results underscore the robustness and versatility of the ANN potential, highlighting its efficacy in advancing computational materials science by conducting precise atomistic simulations on a wide range of C-H materials.

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“…Accordingly, carbon nanotubes acting as nano-containers [9] and nano-reactors [10] have become a hot topic in terms of the exploitation and modification of their excellent electronic [11] and mechanical properties [12] in nanomaterial science. It is well established that the fullerene dopants can modify the electronic structures of SWCNTs [13][14][15] and lead to advantageous physical and chemical properties that could be utilized in many applications, such as nanoelectronics [16,17], quantum computing [15,18], and thermoelectricity [19,20].…”

Section: Introductionmentioning

confidence: 99%

Diameter-Selective Host-Guest Interactions between Functionalized Fullerenes and Single-Walled Carbon Nanotubes

Zhang,

Gao,

Sun

et al. 2023

Inorganics

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Carbon nano peapods, with their electronic properties and spintronics, have attracted great attention regarding their potential applications when combined with fullerenes or their derivatives encapsulated inside. Herein, we have designed and synthesized a series of fullerene derivatives with different functional groups, which are then encapsulated into single-walled carbon nanotubes (SWCNTs). Accurate morphological characterization with high-resolution TEM reveals a clear correlation between the filling ratio of the peapods and the steric bulk of the functionalized groups. Further spectroscopic characterizations reveal diameter-selective interactions between the fullerene derivatives and SWCNTs, which, in turn, influence the electronic structures of the nanotubes. Our results have shed new light on the controlled synthesis and property-tuning of nano peapods.

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Modulation of thermal conductivity of single-walled carbon nanotubes by fullerene encapsulation: the effect of vacancy defects

Abstract: The single-walled carbon nanotube (SWCNT) possesses extremely high thermal conductivity that benefits for its application in high-performance electronic devices. The characteristic hollow configuration of the SWCNT is not favorable for...

Cited by 5 publications

References 46 publications

C60- and CdS-Co-Modified Nano-Titanium Dioxide for Highly Efficient Photocatalysis and Hydrogen Production

C60- and CdS-Co-Modified Nano-Titanium Dioxide for Highly Efficient Photocatalysis and Hydrogen Production

Transferable Machine Learning Interatomic Potential for Carbon Hydrogen Systems

Diameter-Selective Host-Guest Interactions between Functionalized Fullerenes and Single-Walled Carbon Nanotubes

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