Related papers: Hydrogen adsorption on Na-SWCNT systems

We present a systematic experimental investigation of the reactions between hydrogen plasma and single-walled carbon nanotubes (SWNTs) at various temperatures. Microscopy, infrared (IR) and Raman spectroscopy and electrical transport…

We investigate the mechanical and adsorption properties of single-walled carbon nanotubes (SWCNTs) filled with greenhouse gases through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations using a recently developed…

We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydrogenation at half coverage, the cross sections of zigzag…

Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron…

We present a first-principles study of semiconducting carbon nanotubes adsorbed on the unpassivated Si(100) surface. We have found metallicity for the combined system caused by n-doping of the silicon slab representing the surface by the…

We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…

We present a study on the kinetics of oxygen adsorption and desorption from single-wall carbon nanotube (SWNT) and highly oriented pyrolytic graphite (HOPG) samples. Thermal desorption spectra for SWNT samples show a broad desorption…

The viscosity of oxygen-functionalized multi-walled carbon nanotube (O-MWCNT) nanofluids was measured for concentrations from 0.1 to 10 ppm under conditions of 0 to 30 MPag pressures and 0 to 10 C temperatures. The presence of O-MWCNTs did…

A 1 $\mu$m long, field emitting, (5,5) single-walled, carbon nanotube (SWCNT) closed with a fullerene cap, and a similar open nanotube with hydrogen-atom termination, have been simulated using the MNDO (Modified Neglect of Diatomic Overlap)…

Nanocomposites comprising of high surface area adsorption materials and nanosized transition metals have emerged as a promising strategy for hydrogen storage application due to their inherent ability to store atomic and molecular forms of…

We investigated the adsorption of a single atom, hydrogen and aluminum, on single wall carbon nanotubes from first-principles. The adsorption is exothermic, and the associated binding energy varies inversely as the radius of the zigzag…

Grand Canonical Monte Carlo (GCMC) simulations are performed to study hydrogen physisorption in different nano carbon porous materials made up of different substructures including carbon nanotubes (CNT), graphene sheets and C60. Hydrogen…

Efforts aimed at large-scale integration of nanoelectronic devices that exploit the superior electronic and mechanical properties of single-walled carbon nanotubes (SWCNTs) remain limited by the difficulties associated with manipulation and…

The curvature dependence of the physisorption properties of a water molecule inside and outside an armchair carbon nanotube (CNTs) is investigated by an incremental density-fitting local coupled cluster treatment with single and double…

Single-walled carbon nanotube encapsulated in boron nitrite nanotube (SWCNT@BNNT) is a novel nanomaterial with a one-dimensional van der Waals (1D-vdW) heterostructure. In this paper, we demonstrated that the SWCNT@BNNT has an enhanced…

Making full usage of bipolar transport in single-wall carbon nanotube (SWCNT) transistors could permit the development of two-in-one quantum devices with ultra-short channels. We report on clean $\sim$10 to 100 nm long suspended SWCNT…

Single-walled carbon nanotubes (SWNTs) are typically long (>100 nm) and have been well established as novel quasi one-dimensional systems with interesting electrical, mechanical, and optical properties. Here, quasi zero-dimensional SWNTs…

Hydrogen storage by physisorption in carbon based materials is hindered by low adsorption energies. In the last decade doping of carbon materials with alkali, earth alkali or other metal atoms was proposed as a means to enhance adsorption…

Hydrated excess protons under hydrophobic confinement are a critical component of charge transport behavior and reactivity in nanoporous materials and biomolecular systems. Herein excess proton confinement effects are computationally…

We develop a continuous theory of low-frequency dynamics for single-walled carbon nanotubes (SWCNTs) weakly interacting with the environment. In the frame of the approach proposed we obtain temperature dependence of SWCNTs specific heat in…