Related papers: Scattering of CO from Vacant-MoSe$_2$ with O Adsor…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
The oxidation of CO on single Pd atoms anchored to MgO(100) surface oxygen vacancies is studied with temperature-programmed-reaction mass-spectrometry and infrared spectroscopy. In one-heating-cycle experiments CO$_2$, formed from O$_2$ and…
Understanding the formation of molecules under conditions relevant to interstellar chemistry is fundamental to characterize the chemical evolution of the universe. Using reactive molecular dynamics simulations with model-based or…
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML of oxygen. Different coexisting CO coverages are considered…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
The oxidation of NO molecules on epoxy-functionalized highly oriented pyrolytic graphite, thermalized at 300 K, was studied by means of ab initio molecular dynamics (AIMD) calculations. Four collision energies and two different orientations…
Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small…
[Abridged] Observations of protoplanetary disks suggest that they are depleted in gas-phase CO. It has been posed that gas-phase CO is chemically consumed and converted into less volatile species through gas-grain processes. Observations of…
Understanding interfacial phenomena in confined systems is important for optimizing CO2 capture technologies. Here, we present a comprehensive investigation of CO2 adsorption in hydrated amorphous silica nanopores through an integrated…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
The formation of CO2 in quiescent regions of molecular clouds is not yet fully understood, despite CO2 having an abundance of around 10-34 % H2O. We present a study of the formation of CO2 via the non-energetic route CO + OH on non-porous…
Experiments performed at high gas partial pressures have demonstrated that the kinetics of the CO oxidation reaction at Ru(0001) is different and somewhat anomalous compared to that over other transition metal surfaces and, in particular,…
Solid O2 has been proposed as a possible reservoir for oxygen in dense clouds through freeze-out processes. The aim of this work is to characterize quantitatively the physical processes that are involved in the desorption kinetics of CO-O2…
We performed density-functional theory calculations using the generalized gradient approximation for the exhange-correlation functional to investigate the unusual catalytic behavior of Ru under elevated gas pressure conditions for the…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
CO2 ice is one of the most abundant components in ice-coated interstellar ices besides H2O and CO, but the most favorable path to CO2 ice is still unclear. Molecular dynamics calculations on the ultraviolet photodissociation of different…
In this study, the interaction between the gas molecules, including H2O, N2, CO, NO, NO2 and N2O, with the WSe2 monolayer containing a Se vacancy (denoted as VSe) is theoretically studied. It is found that H2O and N2 molecules are highly…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the…