0000000000620956
AUTHOR
L. Martin-gondre
showing 2 related works from this author
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters
2021
International audience; Gas clathrate hydrate solid materials, ubiquitous in nature as found either on the ocean floor, permafrost on the Earth, or in extraterrestrial planets and comets, are also technologically relevant, for example, in energy storage or carbon dioxide sequestration. Nitrogen hydrate, in particular, is of great interest as a promoter of the kinetics of the methane replacement reaction by carbon dioxide in natural gas hydrates. This hydrate may also appear in the chemistry of planets wherever nitrogen constitutes the majority of the atmosphere. A fine understanding of the stability of this hydrate under various thermodynamic conditions is thus of utmost importance to asses…
Adsorption dynamics of molecular nitrogen at an Fe(111) surface.
2017
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. We find that N adsorption in the γ-state is non-activated, while the threshold energy is associated with the entrance channel for the other three adsorption states. Our QCT calculations confirm that there are activated and nonactivated paths …