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Lithium-sulfur (Li-S) batteries show significant advantages for next-generation energy storage systems due to the high theoretical energy density and cost effectiveness. The main challenge for developing long-life and high-performance Li-S batteries is to simultaneously restrain the shuttle of soluble polysulfides while accelerating the redox kinetics of sulfur-related species during cell operation...
Macroscopic, free-standing and flexible three dimensional porous carbon aerogel holds great potential for supercapacitor design but is often hindered by their inherent hydrophobicity, structure-derived fatigue failure and weak elasticity. In this study, a strong and flexible nitrogen-doped carbon aerogel is prepared by direct pyrolysis of bamboo cellulose nanofibers /melamine/graphene oxide hybrid...
As new nanoporous materials, graph-n-yne membranes may have several potential applications in water purification and salt rejection. The simulation results from molecular dynamics (MD) method show that graph-n-yne membranes exhibit higher salt rejection and water permeability than conventional reverse osmosis membranes. In high salt concentrations, the salt rejection ratio of graph-4-yne and graph-5-yne...
To tackle the issues of inferior cycling stability and low intrinsic conductivity for MnO as anode material for lithium ion batteries (LIBs), we design and rationally confine MnO@C core-shell nanorods homogeneously in the flexible graphene matrix via a facile process. The obtained composite exhibits a high reversible capacity (1165.3 mAh g−1 at 0.1 A g−1), excellent rate capability (618.5 mAh g−1...
The investigations of hybrid graphene layers on metal surfaces have attracted widespread attention from both experimental and theoretical scientists, but the catalytic properties of well-known Ni (111)-supported graphene are still unclear. In this work, an unreported C2O2-Langmuir-Hinshelwood (C2O2-LH) mechanism is proposed for CO oxidation (COox) on the Ni (111) supported-graphene surface by density...
High-performance actuators have been studied for many years, as they can be used in the fields of artificial muscles, optical switches and biomimetic applications. However, previous actuators mostly had single colors. Actuators with switchable optical properties are still rare. Here, we propose a transparency-switchable actuator based on single-layer superaligned carbon nanotube sheet and paraffin-polydimethylsiloxane...
Lattice distortion and electronic charge localization induced by vacancy and embedded-atom defects in graphene were studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. We showed that the formation energies of the defects are strongly correlated with the number of dangling bonds and number of embedded atoms, as well as the magnitude of the graphene...
Using non-equilibrium molecular dynamics simulations, we investigate the thermal transport in van der Waals heterostructures consisting of alternating multilayer graphene and multilayer MoS2. It is found that the thermal conductance at graphene/MoS2 (G/M) interface is much lower than that at graphene/graphene (G/G) and MoS2/MoS2 (M/M) interfaces. This low interfacial thermal conductance is attributed...
Li–CFx battery using a specific fluorinated nanocarbon as cathode material exhibits a capacity exceeding the expected theoretical value when used as an electrode material in primary lithium battery. Carbon nanodiscs were partially fluorinated by atomic fluorine released by thermal decomposition of TbF4, and the capacity of this material was up to 1180mAhg−1, whereas a theoretical value of 847mAhg−1...
Nanoscale diamond films have attracted increasing attention due to their great potential for coating and thermal management in nanoscale electronic and opto-electronic devices. However, in strong contrast to the ultrahigh thermal conductivity of bulk diamond, nanoscale diamond films with typical 2×1 reconstructed dimer surfaces show rather disappointing thermal characteristics. Here we demonstrate...
Phosphorene, a novel two-dimensional material with a puckered surface morphology, has been considered a potentially better alternative to graphene for future applications. Therefore, it is important to evaluate and compare the biological responses of phosphorene and graphene. In this paper, with large scale molecular dynamics simulations, the villin headpiece (HP35) was used as a model protein to...
One of the most critical issues in graphite exfoliation is realizing efficient, low-cost, eco-friendly, and scalable production of graphene for energy storage applications. The most promising strategies for exfoliating graphite to single-layer graphene sheets in scalable quantities with nearly non-oxidized content is the exfoliation of graphite by using an environmentally friendly solution. Herein,...
A method to simultaneously synthesize carbon-encapsulated magnetic iron nanoparticles (Fe-NPs) and attach these particles to multi-walled carbon nanotubes (MWCNT) is presented. Thermal decomposition of cyclopentadienyliron dicarbonyl dimer [(C5H5)2Fe2(CO)4], over a range of temperatures from 250°C to 1200°C, results in the formation of Fe-NPs attached to MWCNT. At the same time, a protective carbon...
Electronic structures and related properties of a defective endohedral metallofullerene U2@C61-Def[5,6] are studied using density functional theory. It is shown that unlike the U2@C61-Def[6,6] which has a nonet ground state, the U2@C61-Def[5,6] has a quintet ground spin state with a lower total energy than the U2@C61-Def[6,6]. This is due to the antiferromagnetic coupling of the net spin electrons...
In spite of worldwide research, carbon nanotubes (CNTs) still have not fully realized their original promise as ideal reinforcements for composite materials due to a number of challenging issues such as weak interface, poor dispersion, misalignment and lack of optimized design. Here we propose a bio-inspired structure of CNT bundles with controllable crosslink density and staggered pattern of organization...
The chemical kinetics of propane pyrolysis in chemical vapor deposition (CVD) is investigated in 1074 reactions consisting of 285 species to understand chemistry of CVD from propane. The reaction mechanism is modeled in a perfectly stirred reactor and a continuous tubular reactor, to produce a 0-D and a 1-D propane pyrolysis model, respectively. The concentration profiles of gas-phase products in...
Chemical functionalization is one of the most promising routes to manipulate the electronic properties of graphene. Through single-sided hydrogenation on graphene, quantized specific bending angles (from 0° to 180°) can be obtained, thus providing a controllable knob to tune the hydrogenated structure. Using molecular dynamics simulations, we show that hydrogenation can be used to manipulate graphene...
The dependence of the absorbance of few-layer graphene oxide on reduction level is shown to originate from different inter- and intra-band transitions using infrared–visible spectroscopy. In addition, the band-gap of reduced graphene oxide is tunable from 2 to 0.02eV depending on its reduction level. These results indicate that reduced graphene oxide possesses great potential as a candidate for photodetection...
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