Motivated by the use of electrodes modified at the nanoscale by supported metal species, we studied computationally how the reactivity changes in such a composite system compared to the reactivity of the individual systems, metal clusters and metal surfaces. Specifically, we examined hydrogen adsorption on and hydrogen spillover from Au- and Cu-supported Pt(3) and Pd(3) clusters, using a method...

The adsorption/absorption of hydrogen and the adsorption of carbon monoxide by niobium foils, at room temperature, was studied using thermal desorption spectroscopy. Two hydrogen desorption peaks were observed with a maximum at 404 and 471 K. The first hydrogen desorption peak is regarded as hydrogen desorbing from surface sites while the second peak, which represents desorption from surface si...

Adsorption of hydrogen molecules on platinum-doped single-walled zigzag (8,0) boron nitride (BN) nanotube is investigated using the density-functional theory. The Pt atom tends to occupy the axial bridge site of the BN tube with the highest binding energy of -0.91 eV. Upon Pt doping, several occupied and unoccupied impurity states are induced, which reduces the band gap of the pristine BN nanot...

The basic understanding of hydrogen molecular interaction with the solid surface is one of the important criterions to design the hydrogen storage materials. Such understanding at the molecular scale can only be achieved by employing appropriate electronic structure methods. Accordingly, the present article reports the theoretical work carried out in our laboratory for designing the hydrogen st...

.................................................................................................................................................. 8 Zusammenfassung ................................................................................................................................ 11 1. General Introduction ...............................................................................

In this study, modeling of hydrogen, nitrogen, carbon monoxide, methane and carbon dioxide sorption on UTSA-16 framework extrudates in the pressure swing adsorption process was carried out. The pure gas adsorption of these gases at the pressure range (0 to 80) bars at (298, 313, and 338) K have also been measured in a fixed bed. Langmuir, Toth, Sips, UNILAN, Virial and Dubinin-Astakhov adsorpti...

Interest in hydrogen as a fuel has grown dramatically since 1990, and many advances in hydrogen production and utilization technologies have been made. However, hydrogen storage technologies must be significantly advanced if a hydrogen based energy system, particularly in the transportation sector, is to be established. Hydrogen can be made available on-board vehicles in containers of compresse...

Abstract: The adsorption and migration activation energies of boron atoms on a hydrogen-terminated diamond (001) surface were calculated using first principles methods based on density functional theory. The values were then used to investigate the behavior of boron atoms in the deposition process of B-doped diamond film. On the fully hydrogen-terminated surface, the adsorption energy of a boro...

The storage capacity of hydrogen on Na-decorated born nitride nanotubes (BNNTs) is investigated by using density functional theory within Quantum Espresso and Gaussian 09. The results obtained predict that a single Na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) BNNT structures with a binding energy of -2.67 and -4.28 eV/Na-atom respectively. When a si...