Chemical reaction versus vibrational quenching in low energy collisions of vibrationally excited OH with O.

Quantum scattering calculations are reported for state-to-state vibrational relaxation and reactive scattering in O + OH(v = 2 - 3, j = 0) collisions on the electronically adiabatic ground state (2)A'' potential energy surface of the HO2 molecule. The time-independent Schrödinger equation in hyperspherical coordinates is solved to determine energy dependent probabilities and cross sections over collision energies ranging from ultracold to 0.35 eV and for total angular momentum quantum number J = 0.

Dynamics of H2 dissociation on the 1/2 ML c(2 × 2)-Ti/Al(100) surface.

The dissociation of H(2) on Ti-covered Al surfaces is relevant to the rehydrogenation and dehydrogenation of the NaAlH(4) hydrogen storage material. The energetically most stable structure for a 1/2 monolayer of Ti deposited on the Al(100) surface has the Ti atoms in the second layer with a c(2 × 2) structure, as has been confirmed by both low-energy electron diffraction and low-energy ion scattering experiments and density functional theory studies. In this work, we investigate the dynamics of H(2) dissociation on a slab model of this Ti/Al(100) surface.

A multifaceted approach to hydrogen storage.

The widespread adoption of hydrogen as an energy carrier could bring significant benefits, but only if a number of currently intractable problems can be overcome. Not the least of these is the problem of storage, particularly when aimed at use onboard light-vehicles. The aim of this overview is to look in depth at a number of areas linked by the recently concluded HYDROGEN research network, representing an intentionally multi-faceted selection with the goal of advancing the field on a number of fronts simultaneously.

Ultracold collisions and reactions of vibrationally excited OH radicals with oxygen atoms.

We report a quantum dynamics study of O + OH (v = 1, j = 0) collisions on its ground electronic state, employing two different potential energy surfaces: the DIMKP surface by Kendrick and Pack, and the XXZLG surface by Xu et al. A time-independent quantum mechanical method based on hyperspherical coordinates has been adopted for the dynamics calculations. Energy-dependent probabilities and rate coefficients are computed for the elastic, inelastic, and reactive channels over the collision energy range E(coll) = 10(-10)-0.

Six-dimensional quasiclassical and quantum dynamics of H2 dissociation on the c(2 × 2)-Ti/Al(100) surface.

Based on a slab model of H(2) dissociation on a c(2 × 2) structure with Ti atoms in the first and third layers of Al(100), a six-dimensional (6D) potential energy surface (PES) has been built. In this PES, a molecular adsorption well with a depth of 0.45 eV is present in front of a barrier of height 0.