Effects of doping, Stone Wales and vacancy defects on thermal conductivity of single-wall carbon nanotubes

The thermal conductivity of carbon nanotubes with certain defects （doping, Stone-Wales, and vacancy） is investigated by using the non-equilibrium molecular dynamics method. The defective carbon nanotubes （CNTs） are compared with perfect tubes. The influences of type and concentration of the defect, length, diameter, and chirality of the tube, and the ambient temperature are taken into consideration. It is demonstrated that defects result in a dramatic reduction of thermal conductivity. Doping and Stone-Wales （SW） defects have greater effect on armchair tubes, while vacancy affects the zigzag ones more. Thermal conductivity of the nanotubes increases, reaches a peak, and then decreases with increasing temperature. The temperature at which the thermal conductivity peak occurs is dependent on the defect type. Different from SW or vacancy tubes, doped tubes are similar to the perfect ones with a sharp peak at the same temperature. Thermal conductivity goes up when the tube length grows or diameter declines. It seems that the length of thermal conductivity convergence for SW tubes is much shorter than perfect or vacancy ones. The SW or vacancy tubes are less sensitive to the diameter change, compared with perfect ones.

A CONTINUUM MODEL FOR AXIAL-STRAIN-INDUCED TORSION IN SINGLE-WALL CARBON NANOTUBES

Using the atomistic-based finite-deformation shell theory, we analytically investigate the coupling between the axial deformation and the torsion in single-wall carbon nanotubes. We find that the axial-strain-induced torsion（ASIT） response is limited only to chiral nanotubes. This response is affected by chiralities and radii of carbon nanotubes. Our results are similar to that of molecular dynamic simulations reported in the literatures.

Material and structural instabilities of single-wall carbon nanotubes

The nonlinear atomistic interactions usually involve softening behavior. Instability resulting directly from this softening are called the material instability, while those unrelated to this softening are called the structural instability. We use the finite-deformation shell theory based on the interatomic potential to show that the tension instability of single-wall carbon nanotubes is the material instability, while the compression and torsion instabilities are structural instability.

Simple Method for Preparing Glucose Biosensor Based on Glucose Oxidase in Nanocomposite Material of Single-Wall Carbon Nanotubes/Ionic Liquid

Based on electric conductivity and wide potential window of ionic liquid (IL) and electric property of single-wall car- bon nanotubes (SWCNTs), composite material of IL-SWCNTs was prepared, glucose sensor was built with this mate-rial for immobilizing glucose oxidase (GOx). It showed good response, sensitivity and stability for long time for glu-cose detection. Linear range for the detection of glucose was from 0.5 × 10–6 M to 12 × 10–6 M while detection limit was 6.26 × 10–8 M (S/N = 3).

Chirality-dependent concentration boundaries of single-wall carbon nanotubes for photoluminescence characterization and applications

Increasing the concentration of single-wall carbon nanotubes(SWCNTs)is an effective method for enhancing their luminescence intensity.However,an increase in the concentration of SWCNTs would inevitably increase their reabsorption effect,degrading their luminescence efficiency.Herein,we systematically investigated variations in the photoluminescence(PL)intensity of(6,5)single-chirality SWCNTs while increasing their concentration.The results show that the PL intensity first increased to a maximum and then decreased with increasing concentration.Numerical analysis indicates that the concentration boundary corresponding to the maximum PL intensity was strongly dependent on the ratio of the optical absorbances of the SWCNTs at their excitation and emission wavelengths.According to this,statistical analysis by experimentally measuring the optical absorption spectra of 18 kinds of single-chirality SWCNTs shows that the concentration boundaries of SWCNTs were dependent upon their Types and diameters.The concentration boundary of Type I SWCNTs was higher than that of Type II SWCNTs,and the concentration boundaries of both Types increased with increasing diameter.These results provide important guidance for spectral characterization and applications in bioimaging and photoelectronic devices.

Enhancing the Interaction of Carbon Nanotubes by Metal-Organic Decomposition with Improved Mechanical Strength and Ultra-Broadband EMI Shielding Performance

The remarkable properties of carbon nanotubes(CNTs)have led to promising applications in the field of electromagnetic inter-ference(EMI)shielding.However,for macroscopic CNT assemblies,such as CNT film,achieving high electrical and mechanical properties remains challenging,which heavily depends on the tube-tube interac-tions of CNTs.Herein,we develop a novel strategy based on metal-organic decomposition(MOD)to fabricate a flexible silver-carbon nanotube(Ag-CNT)film.The Ag particles are introduced in situ into the CNT film through annealing of MOD,leading to enhanced tube-tube interactions.As a result,the electrical conductivity of Ag-CNT film is up to 6.82×10^(5) S m^(-1),and the EMI shielding effectiveness of Ag-CNT film with a thickness of~7.8μm exceeds 66 dB in the ultra-broad frequency range(3-40 GHz).The tensile strength and Young’s modulus of Ag-CNT film increase from 30.09±3.14 to 76.06±6.20 MPa(~253%)and from 1.12±0.33 to 8.90±0.97 GPa(~795%),respectively.Moreover,the Ag-CNT film exhibits excellent near-field shield-ing performance,which can effectively block wireless transmission.This innovative approach provides an effective route to further apply macroscopic CNT assemblies to future portable and wearable electronic devices.

Hollow ZIF-67-derived Co@N-doped carbon nanotubes boosting the hydrogenation of phenolic compounds to alcohols

The selective hydrogenation of highly toxic phenolic compounds to generate alcohols with thermal stability,environmental friendliness,and non-toxicity is of great importance.Herein,a series of Co-based catalysts,named Co@NCNTs,were designed and constructed by direct pyrolysis of hollow ZIF-67(HZIF-67)under H_(2)/Ar atmosphere.The evolution of the catalyst surface from the shell layer assembled by ZIF-67-derived particles to the in situ-grown hollow nitrogen-doped carbon nanotubes(NCNTs)with certain length and density is achieved by adjusting the pyrolysis atmosphere and temperature.Due to the synergistic effects of in situ-formed hollow NCNTs,well-dispersed Co nanoparticles,and intact carbon matrix,the as-prepared Co@NCNTs-0.10-450 catalyst exhibits superior catalytic performance in the hydrogenation of phenolic compounds to alcohols.The turnover frequency value of Co@NCNTs-0.10-450is 3.52 h^(-1),5.9 times higher than that of Co@NCNTs-0.40-450 and 4.5 times higher than that of Co@NCNTs-0.10-550,exceeding most previously reported non-noble metal catalysts.Our findings provide new insights into the development of non-precious metal,efficient,and cost-effective metal-organic framework-derived catalysts for the hydrogenation of phenolic compounds to alcohols.

Self-templating synthesis of biomass-based porous carbon nanotubes for energy storage and catalytic degradation applications

Dwindling energy sources and a worsening environment are huge global problems,and biomass wastes are an under-exploited source of material for both energy and material generation.Herein,self-template decoction dregs of Ganoderma lucidum-derived porous carbon nanotubes(ST-DDLGCs)were synthesized via a facile and scalable strategy in response to these challenges.ST-DDLGCs exhibited a large surface area(1731.51 m^(2)g^(-1))and high pore volume(0.76 cm^(3)g^(-1)),due to the interlacing tubular structures of precursors and extra-hierarchical porous structures on tube walls.In the ST-DDLGC/PMS system,the degradation efficiency of capecitabine(CAP)reached~97.3%within 120 min.Moreover,ST-DDLGCs displayed high catalytic activity over a wide pH range of 3–9,and strong anti-interference to these typical and ubiquitous anions in wastewater and natural water bodies(i.e.,H_(2)PO_(4)^(-),NO_(3)^(-),Cl^(-) and HCO_(3)^(-)),in which a ^(1)O_(2)-dominated oxidation was identified and non-radical mechanisms were deduced.Additionally,ST-DDLGC-based coin-type symmetrical supercapacitors exhibited outstanding electrochemical performance,with specific capacitances of up to 328.1 F g^(-1)at 0.5 A g^(-1),and cycling stability of up to 98.6%after 10,000 cycles at a current density of 2 A g^(-1).The superior properties of ST-DDLGCs could be attributed to the unique porous tubular structure,which facilitated mass transfer and presented numerous active sites.The results highlight ST-DDLGCs as a potential candidate for constructing inexpensive and advanced environmentally functional materials and energy storage devices.

Nonlinear phenomena in vibrations of embedded carbon nanotubes conveying viscous fluid

Various nonlinear phenomena such as bifurcations and chaos in the responses of carbon nanotubes(CNTs)are recognized as being major contributors to the inaccuracy and instability of nanoscale mechanical systems.Therefore,the main purpose of this paper is to predict the nonlinear dynamic behavior of a CNT conveying viscousfluid and supported on a nonlinear elastic foundation.The proposed model is based on nonlocal Euler–Bernoulli beam theory.The Galerkin method and perturbation analysis are used to discretize the partial differential equation of motion and obtain the frequency-response equation,respectively.A detailed parametric study is reported into how the nonlocal parameter,foundation coefficients,fluid viscosity,and amplitude and frequency of the external force influence the nonlinear dynamics of the system.Subharmonic,quasi-periodic,and chaotic behaviors and hardening nonlinearity are revealed by means of the vibration time histories,frequency-response curves,bifurcation diagrams,phase portraits,power spectra,and Poincarémaps.Also,the results show that it is possible to eliminate irregular motion in the whole range of external force amplitude by selecting appropriate parameters.

Heat transfer enhanced inorganic phase change material compositing carbon nanotubes for battery thermal management and thermal runaway propagation mitigation

Developing technologies that can be applied simultaneously in battery thermal management(BTM)and thermal runaway(TR)mitigation is significant to improving the safety of lithium-ion battery systems.Inorganic phase change material(PCM)with nonflammability has the potential to achieve this dual function.This study proposed an encapsulated inorganic phase change material(EPCM)with a heat transfer enhancement for battery systems,where Na_(2)HPO_(4)·12H_(2)O was used as the core PCM encapsulated by silica and the additive of carbon nanotube(CNT)was applied to enhance the thermal conductivity.The microstructure and thermal properties of the EPCM/CNT were analyzed by a series of characterization tests.Two different incorporating methods of CNT were compared and the proper CNT adding amount was also studied.After preparation,the battery thermal management performance and TR propagation mitigation effects of EPCM/CNT were further investigated on the battery modules.The experimental results of thermal management tests showed that EPCM/CNT not only slowed down the temperature rising of the module but also improved the temperature uniformity during normal operation.The peak battery temperature decreased from 76℃to 61.2℃at 2 C discharge rate and the temperature difference was controlled below 3℃.Moreover,the results of TR propagation tests demonstrated that nonflammable EPCM/CNT with good heat absorption could work as a TR barrier,which exhibited effective mitigation on TR and TR propagation.The trigger time of three cells was successfully delayed by 129,474 and 551 s,respectively and the propagation intervals were greatly extended as well.

In situ formation of multiple catalysts for enhancing the hydrogen storage of MgH_(2) by adding porous Ni_(3)ZnC_(0.7)/Ni loaded carbon nanotubes microspheres

MgH_(2) is considered one of the most promising hydrogen storage materials because of its safety,high efficiency,high hydrogen storage quantity and low cost characteristics.But some shortcomings are still existed:high operating temperature and poor hydrogen absorption dynamics,which limit its application.Porous Ni_(3)ZnC_(0.7)/Ni loaded carbon nanotubes microspheres(NZC/Ni@CNT)is prepared by facile filtration and calcination method.Then the different amount of NZC/Ni@CNT(2.5,5.0 and 7.5 wt%)is added to the MgH_(2) by ball milling.Among the three samples with different amount of NZC/Ni@CNT(2.5,5.0 and 7.5 wt%),the MgH_(2)-5 wt%NZC/Ni@CNT composite exhibits the best hydrogen storage performances.After testing,the MgH_(2)-5 wt%NZC/Ni@CNT begins to release hydrogen at around 110℃ and hydrogen absorption capacity reaches 2.34 wt%H_(2) at 80℃ within 60 min.Moreover,the composite can release about 5.36 wt%H_(2) at 300℃.In addition,hydrogen absorption and desorption activation energies of the MgH_(2)-5 wt%NZC/Ni@CNT composite are reduced to 37.28 and 84.22 KJ/mol H_(2),respectively.The in situ generated Mg_(2)NiH_(4)/Mg_(2)Ni can serve as a"hydrogen pump"that plays the main role in providing more activation sites and hydrogen diffusion channels which promotes H_(2) dissociation during hydrogen absorption process.In addition,the evenly dispersed Zn and MgZn2 in Mg and MgH_(2) could provide sites for Mg/MgH_(2) nucleation and hydrogen diffusion channel.This attempt clearly proved that the bimetallic carbide Ni_(3)ZnC_(0.7) is a effective additive for the hydrogen storage performances modification of MgH_(2),and the facile synthesis of the Ni_(3)ZnC_(0.7)/Ni@CNT can provide directions of better designing high performance carbide catalysts for improving MgH_(2).

Study of the Diffusion Behavior of Seawater Absorption in Multi-Walled Carbon Nanotubes/Halloysite Nanotubes Hybrid Nanofillers Modified Epoxy-Based Glass/Carbon Fiber Composites

In the maritime industry, cost-effective and lightweight Fiber Reinforced Polymer (FRP) composites offer excellent mechanical properties, design flexibility, and corrosion resistance. However, their reliability in harsh seawater conditions is a concern. Researchers address this by exploring three approaches: coating fiber surfaces, hybridizing fibers and matrices with or without nanofillers, and interply rearrangement. This study focuses on evaluating the synergistic effects of interply rearrangement of glass/carbon fibers and hybrid nanofillers, specifically Multi-walled carbon nanotubes (MWCNT) and Halloysite nanotubes (HNT). The aim is to enhance impact properties by minimizing moisture absorption. Hybrid nanocomposites with equal-weight proportions of two nanofillers: 0 wt.%, 1 wt.%, and 2 wt.% were exposed to seawater for 90 days. Experimental data was subjected to modelling through the application of Predictive Fick’s Law. The study found that the hybrid composite containing 2 wt.% hybrid nanofillers exhibited a 22.10% increase in impact performance compared to non-modified counterparts. After 90 days of seawater aging, the material exhibited enhanced resistance to moisture absorption (15.74%) and minimal reduction in impact strength (8.52%) compared to its dry strength, with lower diffusion coefficients.

The importance of H_(2) in the controlled growth of semiconducting single-wall carbon nanotubes

H_(2) is considered an indispensable component of the atmosphere for the growth of high-quality singlewall carbon nanotubes(SWCNTs)by chemical vapor deposition.However,details of the roles H_(2) playing are still unclear due to the complex conditions of SWCNT growth.In this study,we elucidate the functions of H_(2) in the selective growth of semiconducting SWCNTs(s-SWCNTs)by using monodispersed uniform Fe nanoparticles as a catalyst.High-quality s-SWCNTs were synthesized by finely tuning the concentration of H_(2) and the other growth parameters.Experimental data combined with atomistic simulations indicate that H_(2) not only adjusts the concentration of the carbon source,but also serves as a mild etchant that selectively removes small carbon caps grown by a perpendicular mode from the Fe nanoparticles.These results provide useful hints for the controlled growth of SWCNTs with a semiconducting or metallic conductivity,and even a specific chirality.

Temperature Dependent Resistivity of Chiral Single-Walled Carbon Nanotubes in the Presence of Coherent Light Source

We have studied the axial resistivity of chiral single-walled carbon nanotubes (SWCNTs) in the presence of a combined direct current and high frequency alternating fields. We employed semiclassical Boltzmann equations approach and compared our results with a similar study that examined the circumferential resistivity of these unique materials. Our work shows that these materials display similar resistivity for both axial and circumferential directions and this largely depends on temperature, intensities of the applied fields and material parameters such as chiral angle. Based on these low-temperature bidirectional conductivity responses, we propose chiral SWCNTs for design of efficient optoelectronic devices.

Effect of Single-walled Carbon Nanotubes on Cellulose Phenylcarbamate Chiral Stationary Phases

Single-walled carbon nanotubes（SWNTs） have a high adsorption ability and nanoscale interactions. Cellulose trisphenylcarbamates possess high enantioseparation ability in high-performance liquid chromatography（HPLC）. Single-walled carbon nanotubes mixed with cellulose trisphenylcarbamate are coated on the silica gel as chiral stationary phases and higher enantioseparation factors are obtained. After a single-walled carbon nanotube is linked to the 6-pesition of cellulose 2,3-bisphenylcarbamate, its enantioseparation resolution increases compared to that of the cellulose trisphenylcarbamate. It is the first time that SWNTs have been applied to enantioseparation. The results indicate that the single-walled carbon nanotubes are good promoters of chiral recognition. This method can be used to improve the enantioseparation efficiency of the polysaccharide chiral stationary phases.

High-throughput screening and machine learning for the efficient growth of high-quality single-wall carbon nanotubes

It has been a great challenge to optimize the growth conditions toward structure-controlled growth of single-wall carbon nanotubes(SWCNTs).Here,a high-throughput method combined with machine learning is reported that efficiently screens the growth conditions for the synthesis of high-quality SWCNTs.Patterned cobalt(Co)nanoparticles were deposited on a numerically marked silicon wafer as catalysts,and parameters of temperature,reduction time and carbon precursor were optimized.The crystallinity of the SWCNTs was characterized by Raman spectroscopy where the featured G/D peak intensity(IG/ID)was extracted automatically and mapped to the growth parameters to build a database.1,280 data were collected to train machine learning models.Random forest regression(RFR)showed high precision in predicting the growth conditions for high-quality SWCNTs,as validated by further chemical vapor deposition(CVD)growth.This method shows great potential in structure-controlled growth of SWCNTs.

ANALYSIS OF MATERIAL MECHANICAL PROPERTIES FOR SINGLE-WALLED CARBON NANOTUBES

Abstract The carbon-carbon bond between two nearest-neighboring atoms is mod- eled as a beam and the single-walled carbon nanotubes are treated as the space frame structures in order to analyze the mechanical properties of carbon nanotubes. Based on the theory of Tersof- Brenner force feld, the energy relationships between the carbon-carbon bond and the beam model are obtained, and the stifness parameters of the beam are determined. By applying the present model, the Young’s moduli of the single-walled carbon nanotubes with diferent tube diameters are determined. And the present results are compared with available data.

Enhanced hydrogen evolution reaction over molybdenum carbide nanoparticles confined inside single-walled carbon nanotubes

Carbon nanotubes(CNTs) have shown as unique nanoreactors to tune the catalytic activity of confined nano-catalysts. Here we report that the catalytic performance of molybdenum carbide nanoparticles(MoC_x NPs) for the hydrogen evolution reaction(HER) process can be enhanced by encapsulation within single-walled carbon nanotubes(SWNTs) with a diameter of 1–2 nm. The catalyst with MoC_x NPs located on the interior surface of SWNTs(MoCx@SWNTs) exhibits a lower onset over-potential and a smaller Tafel slope than the one with MoC_x NPs attached on the exterior surface(MoCx/SWNTs). This is likely attributed to the much smaller particle size and the more reduced states of the confined MoC_x NPs, as well as the larger specific surface area of MoCx@SWNTs compared with Mo Cx/SWNTs. In addition, the electronic structure of the confined MoC_x NPs might be modified by the confinement effects of SWNTs, and hence the adsorption free energy of H atoms on the confined MoC_x NPs, which could also contribute to their higher performance. These results suggest that the SWNTs can be further explored for constructing novel catalysts with beneficial catalytic performance.

Production of single-walled carbon nanotubes from methane over Co-Mo/MgO nanocatalyst:A comparative study of fixed and fluidized bed reactors

In this study,the performances of fixed and fluidized bed reactors in the production of single-walled carbon nanotubes（SWNTs）have been investigated.In both reactors,single-walled carbon nanotubes were grown by catalytic chemical vapor decomposition（CCVD）of methane over Co-Mo/MgO nanocatalyst under two different operating conditions.The synthesized samples were characterized by TEM,TGA and Raman spectroscopy.It is found that the performance of a fluidized bed in the synthesis of carbon nanotubes is much better than that of a fixed bed.The quality of carbon nanotubes obtained from the fluidized bed was significantly higher than that from the fixed bed and the former one with the ID/IG ratio of 0.11 while the latter one with the ID/IG ratio of 0.71.Also,the yield of SWNTs in the fluidized bed was 92 wt%,while it was 78 wt%in the fixed bed.These advantages of fluidized bed reactors for the synthesis of carbon nanotubes can be attributed to more available space for the growth of carbon nanotubes and more uniform temperature and concentration profiles.

Semiconducting single-walled carbon nanotubes synthesized by S-doping

An approach was presented for synthesis of semiconducting single-walled carbon nanotubes(SWNTs) by sulfur(S) doping with the method of graphite arc discharge. Raman spectroscopy, UV-vis-NIR absorption spectroscopy and electronic properties measurements indicated the semconducting properties of the SWNTs samples. Simulant calculation indicated that S doping could induce convertion of metallic SWNTs into semiconducting ones. This strategy may pave a way for the direct synthesis of pure semiconducting SWNTs.