In this paper, we examined the effect of electron tunneling upon the electrical conductivity of carbon nanotube (CNT) polymer nanocomposites. A CNT percolating network model was developed to account for the random distribution of the CNT network using Monte Carlo simulations, where the tunneling resistance between CNTs was established based on the electron transport theory. Our work shows several novel features that result from this tunneling resistance: (i) direct contact resistance is the result of one-dimensional electron ballistic tunneling between two adjacent CNTs, (ii) the nanoscale CNT-CNT contact resistance should be represented by the Landauer-Büttiker (L-B) formula, which accounts for both tunneling and direct contact resistances, and (iii) the difference in contact resistance between single-walled CNTs (SWCNTs) and multi-walled CNTs (MWCNTs) can be modeled by the channel number in the L-B model. The model predictions reveal that the contact resistance due to electron tunneling effects in nanocomposites with dispersed SWCNTs plays a more dominant role than those with MWCNTs. These results compare favorably with existing experimental data and demonstrate that the proposed model can properly estimate the electrical conductivity of nanocomposites containing homogeneously dispersed percolating CNT network.

We have developed an improved three-dimensional (3D) percolation model to investigate the effect of the alignment of carbon nanotubes (CNTs) on the electrical conductivity of nanocomposites. In this model, both intrinsic and contact resistances are considered, and a new method of resistor network recognition that employs periodically connective paths is developed. This method leads to a reduction in the size effect of the representative cuboid in our Monte Carlo simulations. With this new technique, we were able to effectively analyze the effects of the CNT alignment upon the electrical conductivity of nanocomposites. Our model predicted that the peak value of the conductivity occurs for partially aligned rather than perfectly aligned CNTs. It has also identified the value of the peak and the corresponding alignment for different volume fractions of CNTs. Our model works well for both multi-wall CNTs (MWCNTs) and single-wall CNTs (SWCNTs), and the numerical results show a quantitative agreement with existing experimental observations.

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Developing exceedingly efficient, cost-effective, and environmentally friendly bifunctional catalysts for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) especially at high current density is crucial for realizing the industrial application of electrocatalytic overall water splitting. In this work, non-noble-metal bifunctional catalysts with single Ni atoms, single Fe atoms, and NiFe nanoalloys supported on carbon nanotubes (Ni SA Fe SA -Ni x Fe/CNT) are rationally designed and fabricated. In 1 M KOH, the optimized Ni SA Fe SA -Ni 50 Fe/CNT catalyst affords low overpotentials of 64 and 227 mV at 10 mA cm −2 for catalyzing the HER and OER, respectively. Moreover, the catalyst enables the overall water splitting at a low cell voltage of 1.49 V to achieve 10 mA cm −2 in 1 M KOH. At a cell voltage of 1.80 V, the current density is as high as 382 mA cm −2 , which surpasses those of most materials reported so far. After a simple two-step oxidation and rereduction procedure, the catalytic performances of the OER, HER, and overall water splitting recover completely to their original levels. This work not only provides a potential catalyst candidate for economically realizing water splitting but also shows a method for reactivatable catalyst design.

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This paper investigates the effect of carbon nanotube (CNT) deformation on the electrical conductivity of CNT polymer composites at crossed nanotube junctions using a revised 3-dimensional CNT percolating network model. Two aspects of the work are considered. The first is concerned with the effect of CNT deformation on its intrinsic and contact resistances at CNT-CNT junctions. An analytical model based on electron ballistic tunneling theory and Landauer-Büttiker formula is proposed to describe the variation of CNT-CNT contact resistance at the CNT-CNT junction in terms of local deformation of CNT walls and CNT-CNT distance. In addition, a model exclusively based on experimental data to describe the change of CNT intrinsic resistance in terms of its cross-section deformation is adopted. The second is concerned with the relationship among the CNT-CNT distance, the angle between two adjacent CNTs, and the dimensions of local deformation of CNT walls and its impact on the corresponding intrinsic and contact resistance of CNTs near and at a CNT-CNT junction. Finally, Monte Carlo simulations are conducted to evaluate these effects on the electrical conductivity of nanocomposites for different CNT weight fractions. Our results reveal that the local deformation of CNT walls plays a significant role in the evaluation of electrical conductivity of CNT polymer composites. The intrinsic resistance in the deformed part of CNTs near a CNT-CNT junction increases much faster than the decrease of CNT-CNT contact resistance at the same junction when two CNTs are getting closer, resulting in a net increase of resistance at the junction. Numerical results show that the current model agrees with existing experimental data better than existing models without considering the effect of CNT deformation, which tends to overestimate the electrical conductivity of CNT polymer composites containing homogeneously dispersed percolating CNT network.