Related papers: Hydrogen adsorption on Na-SWCNT systems
DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
Self-assembled hierarchical solid surfaces are very interesting for wetting phenomena, as observed in a variety of natural and artificial surfaces. Here, we report single-walled (SWCNT) and multi-walled carbon nanotube (MWCNT) thin films…
Single-walled carbon nanotubes (SWCNTs) are promising for nanoscale electronics and photonics, but practical deployment requires chirality control. Most catalytic chemical vapor deposition (CCVD) growth of SWCNTs proceeds on liquid metal…
We have studied the microscopic dynamics of hydrogen adsorbed to bundles of single walled carbon nanotubes using inelastic neutron scattering. Evidence is obtained for much higher storage capacities in chemically treated compared to as…
We report on the hydrogen sorption investigation of the mixed alkali cluster intercalated fulleride series NaxLi6-xC60. These compounds are isostructural to Na6C60 and Li6C60 while the cubic lattice parameter is linearly dependent on x. The…
We have taken advantage of the native surface roughness and the iron content of AISI 316 stainless steel to direct grow multi-walled carbon nanotube (MWCNT) random networks by chemical vapor deposition (CVD) at low-temperature ($<…
We demonstrate a high electron conductivity (> 10^2 S/cm and up to 10^3 S/cm) of tungsten suboxide W18O(52.4-52.9)(or equivalently WO(2.91-2.94)) nanotubes (2 to 3 nm in diameter, ca. micrometer long). The conductivity is measured in the…
Optical properties of single-wall carbon nanotubes (SWCNTs) for light polarized parallel to the nanotube axis have been extensively studied, whereas their response to light polarized perpendicular to the nanotube axis has not been well…
Identifying a nanostructure suitable for hydrogen storage presents a promising avenue for the secure and cost-effective utilization of hydrogen as a green energy source. This study introduces a systematic approach for selecting optimal…
The electronic and structural properties of zigzag and armchair single-wall carbon nanotubes (SWCNT) with a single vacancy or two vacancies located at various distances have been obtained within the frame of the Density Function Theory…
The nature of the primary photoexcitations in semiconducting single-walled carbon nanotubes (S-SWCNTs) is of strong current interest. We have studied the emission spectra of S-SWCNTs and two different $\pi$-conjugated polymers in solutions…
This computational study investigates glyphosate adsorption mechanisms on hydroxyl-functionalized carbon nanotubes (CNTs) as an alternative approach for environmental remediation. Single-walled CNTs with (10,0) zigzag chirality were…
The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H2 on the H-terminated chain, we show that two Li…
We have investigated the hydrogen storage capabilities of scandium decorated holey graphyne, a recently synthesized carbon allotrope, by applying density functional theory and molecular dynamics simulations. We have observed that one unit…
We study the structural and electronic properties of isolated single-wall carbon nanotubes (SWNTs) under hydrostatic pressure using a combination of theoretical techniques: Continuum elasticity models, classical molecular dynamics…
Solution-processed networks of semiconducting, single-walled carbon nanotubes (SWCNTs) have attracted considerable attention as materials for next-generation electronic devices and circuits. However, the impact of the SWCNT network…
We studied various gas molecules (NO$_2$, O$_2$, NH$_3$, N$_2$, CO$_2$, CH$_4$, H$_2$O, H$_2$, Ar) on single-walled carbon nanotubes (SWNTs) and bundles using first principles methods. The equilibrium position, adsorption energy, charge…
By using a newly fitted multi-parameter potential to describe the van der Waals interaction between carbon and molecular hydrogen, we study the hydrogen storage inside carbon nanotubes (CNT's) under pressure in gigapascal range. Comparing…
This study explores the mixed convection of carbon nanotube (CNT)-water nanofluid within a square cavity containing heated cylinders under the influence of a magnetic field, focusing on three geometric configurations: a single heated…