Related papers: Influence of surface coverage on the chemical deso…
Gaseous H2O has been detected in several cold astrophysical environments, where the observed abundances cannot be explained by thermal desorption of H2O ice or by H2O gas phase formation. These observations hence suggest an efficient…
Chemical heterogeneity of solid surfaces disrupts the adsorption of surfactants from the bulk liquid. While its presence can hinder the performance of some formulations, bespoke chemical patterning could potentially facilitate controlled…
We present new models of the deuterium chemistry in protoplanetary disks, including, for the first time, multiply deuterated species. We use these models to explore whether observations in combination with models can give us clues as to…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
Motivated by recent observations of deuterated molecules in the interstellar medium, we examine the production of HD and D$_2$ molecules on dust grain surfaces. A mechanism for the enhanced production of these deuterated molecules is…
We have used the master equation approach to study a moderately complex network of diffusive reactions occurring on the surfaces of interstellar dust particles. This network is meant to apply to dense clouds in which a large portion of the…
Understanding the atomic-scale interaction mechanism of CO$_2$ and H$_2$O on TiO$_2$ surface is crucial to establish a correlation between the catalytic efficiency with its exposed facet. Here, with the aid of a three-state model, nudged…
This study investigates the catalytic degradation of ground-level ozone on low-index stoichiometric and reduced CeO$_2$ surfaces using first-principles calculations. The presence of oxygen vacancies on the surface enhances the interaction…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…
Surface chemistry on cosmic dust grains plays an important role in the formation of molecules at low temperatures in the interstellar and circumstellar environments. For the first time, we experimentally put in evidence the catalytic role…
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…
In the present work, we study the structures and molecular geometries of $CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. Using computational calculations based on the density functional theory (DFT), we analyze the most…
The deuterium fraction [N$_2$D$^+$]/[N$_2$H$^+$], may provide information about the ages of dense, cold gas structures, important to compare with dynamical models of cloud core formation and evolution. Here we introduce a complete chemical…
Water adsorption on silicate surfaces is a critical yet poorly understood process relevant to, e.g., mineral weathering and cement hydration. This study investigates the structure of water overlayers on a model calcium silicate, the…
Aims. We attempt to understand the presence of gas phase CO below its freezing temperature in circumstellar disks. We study two promising mechanisms to explain this phenomenon: turbulent mixing and photodesorption. Methods. We compute the…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…