Related papers: Hydrogen adsorption on Na-SWCNT systems
We report a first-principles study, which demonstrates that a single Ti atom coated on a single-walled nanotube (SWNT) binds up to four hydrogen molecules. The first H$_2$ adsorption is dissociative with no energy barrier while other three…
The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…
Sorbent materials are a promising alternative to advance hydrogen storage technologies. The general disadvantage is the relatively weak solid-gas interaction and adsorption energy, providing low gravimetric and volumetric capacities and…
We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found that the binding energy of the H$_{2}$ physisorbed on the bare…
Recently we have predicted [Phys. Rev. Lett. May 2005(cond-mat/0504694)] that Ti-decorated carbon nanotubes can absorb up to 8-wt% hydrogen at ambient conditions. Here we show that similar phenomena occurs in light transition-metal…
Towards the development of a useful mechanism for hydrogen storage, we have studied the hydrogenation of single-walled carbon nanotubes with atomic hydrogen using core-level photoelectron spectroscopy and x-ray absorption spectroscopy. We…
The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the inside and outside wall of the nanotube. The binding energy of…
An extensive first-principles study of fully exo-hydrogenated zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (C$_n$H$_n$), polyhedral molecules including cubane, dodecahedrane, and C$_{60}$H$_{60}$ points to crucial…
An elongation method based on ab initio quantum chemistry approaches is presented. It allows to study electronic structures and coherent electron transportation properties of single-walled carbon nanotubes (SWCNTs) up to 22nm in length…
The recent development of efficient chirality sorting techniques has opened the way to the use of single-walled carbon nanotubes (SWCNTs) in a plethora of nanoelectronic, photovoltaic, and optoelectronic applications. However, to understand…
Using first-principles calculations, we perform a search for high-capacity hydrogen storage media based on individually dispersed calcium atoms on doped or defective carbon nanotubes. We find that up to six H2 molecules can bind to a Ca…
The interaction strength of molecular hydrogen and water to carbon nanomaterials is relevant to, among many applications, hydrogen storage, water treatment, and water flow. However, accurate interaction energies for hydrogen and water with…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
The interaction between hydrogen molecules and platinum (Pt)-decorated carbon nanotubes (CNTs) with boron (B)-, nitrogen (N)-dopants or sidewall vacancies is discussed from first-principle calculations. The adsorption patterns of hydrogen…
Spontaneous entry of water molecules inside single-wall carbon nanotubes (SWCNTs) has been confirmed by both simulations and experiments. Using molecular dynamics simulations, we have studied the thermodynamics of filling of a (6,6) carbon…
Recently unusual properties of water in single-walled carbon nanotubes (CNT) with diameters ranging from 1.05 nm to 1.52 nm were observed. It was found that water in the CNT remains in an ice-like phase even when the temperature ranges…
We report a first-principles study of hydrogen storage media consisting of calcium atoms and graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed on the zigzag edge of graphene with a Ca-Ca distance of 10…
This article presents the reversible hydrogen storage capacities of Li-decorated Si6C14 and Si8C12 using Density Functional Theory (DFT). The chemical stabilities of the designed Si6C14Li6 and Si8C12Li4 nanocages are investigated using…
The heat capacity of bundles of closed-cap single-walled carbon nanotubes (SWNT) with one-dimensional chains of nitrogen molecules adsorbed in the grooves has been first experimentally studied at temperatures from 2K to 40K using an…