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Fullerene can be potentially used as the electrocatalyst for oxygen reduction reaction (ORR) due to its curvature and pentagon defect. In this study, the ORR mechanisms and catalytic abilities of pure and N-doped fullerenes were investigated via DFT computations. Four different sized fullerenes, C20, C40, C60, and C180, with respectively the diameter of approximately 0.4, 0.6, 0.7, and 1.2 nm, were...
Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414–7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations,...
Poly(vinylidene fluoride) (PVDF)/multiwalled carbon nanotube (MWCNT) composites were prepared using a novel ultrahigh-shear extruder by directly mixing MWCNT with PVDF in the molten state. A special feedback-type screw was used to obtain a high shear field and obtain a very uniform dispersion of the nanotubes in the polymer matrix under a higher screw rotation speed. Raman spectroscopy and scanning...
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