Unraveling the metastability of the SI and SII carbon monoxide hydrate with a combined DFT-neutron diffraction investigation.

Clathrate hydrates are crystalline compounds consisting of water molecules forming cages (so-called "host") inside of which "guest" molecules are encapsulated depending on the thermodynamic conditions of formation (systems stable at low temperature and high pressure). These icelike systems are naturally abundant on Earth and are generally expected to exist on icy celestial bodies. Carbon monoxide hydrate might be considered an important component of the carbon cycle in the solar system since CO gas is one of the predominant forms of carbon.

Dissociative adsorption dynamics of nitrogen on a Fe(111) surface.

We study the dissociative adsorption dynamics of N on clean bcc Fe(111) surfaces. We base our theoretical analysis on a multidimensional potential energy surface built from density functional theory. The dissociative sticking probability is computed by means of quasi-classical trajectory calculations.

Adsorption dynamics of molecular nitrogen at an Fe(111) surface.

We present an extensive theoretical study of N adsorption mechanisms on an Fe(111) surface. We combine the static analysis of a six-dimensional potential energy surface (6D-PES), based on ab initio density functional theory (DFT) calculations for the system, with quasi-classical trajectory (QCT) calculations to simulate the adsorption dynamics. There are four molecular adsorption states, usually called γ, δ, α, and ε, arising from our DFT calculations.

Influence of the van der Waals interaction in the dissociation dynamics of N2 on W(110) from first principles.

Using ab initio molecular dynamics (AIMD) calculations, we investigate the role of the van der Waals (vdW) interaction in the dissociative adsorption of N2 on W(110). Hitherto, existing classical dynamics calculations performed on six-dimensional potential energy surfaces based on density functional theory (DFT), and the semi-local PW91 and RPBE [Hammer et al. Phys.

Surface temperature effects on the dynamics of N2 Eley-Rideal recombination on W(100).

Quasiclassical trajectories simulations are performed to study the influence of surface temperature on the dynamics of a N atom colliding a N-preadsorbed W(100) surface under normal incidence. A generalized Langevin surface oscillator scheme is used to allow energy transfer between the nitrogen atoms and the surface. The influence of the surface temperature on the N(2) formed molecules via Eley-Rideal recombination is analyzed at T = 300, 800, and 1500 K.