Related papers: Influence of surface coverage on the chemical deso…
Dust grains play a central role in the physics and chemistry of cosmic environments. They influence the optical and thermal properties of the medium due to their interaction with stellar radiation; provide surfaces for the chemical…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
The energy to desorb atomic oxygen from an interstellar dust grain surface, $E_{\rm des}$, is an important controlling parameter in gas-grain models; its value impacts the temperature range over which oxygen resides on a dust grain.…
Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test…
The desorption characteristics of molecules on interstellar dust grains are important for modelling the behaviour of molecules in icy mantles and, critically, in describing the solid-gas interface. In this study, a series of laboratory…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…
Physisorbed atoms on the surface of interstellar dust grains play a central role in solid state astrochemistry. Their surface reactivity is one source of the observed molecular complexity in space. In experimental astrophysics, the high…
Molecular clouds are the cold regions of the Milky Way where stars form. They are enriched by rather complex molecules. Many of these molecules are believed to be synthesized on the icy surfaces of the interstellar submicron-sized dust…
A model of the grain surface chemistry involving the accretion of atoms of two different elements, X and Y, and their reactions to form species X_2, XY, and Y_2 was examined for a wide range of choices for the values of its three free…
At the low temperatures of interstellar dust grains, it is well established that surface chemistry proceeds via diffusive mechanisms of H atoms weakly bound (physisorbed) to the surface. Until recently, however, it was unknown whether atoms…
Context. Interstellar surface chemistry is a complex process that occurs in icy layers accumulated onto grains of different sizes. Efficiency of surface processes often depends on the immediate environment of adsorbed molecules. Aims. We…
Astrochemical surface reactions are thought to be responsible for the formation of complex organic molecules, which are of potential importance for the origin of life. In a situation, when the chemical composition of dust surfaces is not…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
In molecular clouds at temperatures as low as 10 K, all species except hydrogen and helium should be locked in the heterogeneous ice on dust grain surfaces. Nevertheless, astronomical observations have detected over 150 different species in…
Context. Water together with O2 are important gas phase ingredients to cool dense gas in order to form stars. On dust grains, H2 O is an important constituent of the icy mantle in which a complex chemistry is taking place, as revealed by…
Aims: The gas-phase abundance of methanol in dark quiescent cores in the interstellar medium cannot be explained by gas-phase chemistry. In fact, the only possible synthesis of this species appears to be production on the surfaces of dust…
The evolution of star-forming regions and their thermal balance are strongly influenced by their chemical composition, that, in turn, is determined by the physico-chemical processes that govern the transition between the gas phase and the…
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these processes can involve the collective reorganization of…
We propose a mechanism by which chloromethane and dichloromethane decomposition reaction occurs on the surfaces of graphene. To this end we have performed calculations on the graphene surface with metal adsorption on the sheet on the…