Related papers: Influence of surface coverage on the chemical deso…
Tritium adsorption on surfaces creates a variety of issues, ranging from the fields of fusion applications to small and large-scale laboratory experiments using tritium. The extent to which tritium accumulates on surfaces is generally…
We report on results of a theoretical study of the adsorption process of a single carbon oxide molecule on a Platinum (111) surface. A four-component relativistic density functional method was applied to account for a proper description of…
An ever growing number of observational and theoretical evidence suggests that the deuterated fraction (column density ratio between a species containing D and its hydrogenated counterpart, Dfrac) is an evolutionary indicator both in the…
The physical and chemical properties of cold and dense molecular clouds are key to understanding how stars form. Using the IRAM 30 m and NRO 45 m telescopes, we carried out a Multiwavelength line-Imaging survey of the 70 $\mu$m dark and…
The mobility of lighter species on the surface of interstellar dust grains plays a crucial role in forming simple through complex molecules. Carbon monoxide is one of the most abundant molecules, its surface diffusion on the grain surface…
Diffusion of atoms and molecules is a key process for the chemical evolution in the star forming regions of the interstellar medium. Accurate data on the mobility of many important interstellar species is however often not available and…
Conventional methods for modeling thermocatalytic systems are typically based on the Kohn-Sham density functional theory (KS-DFT), neglecting the inhomogeneous distributions of gas molecules in the reactive environment. However, industrial…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
The overabundance of gas molecules in the coldest regions of space point to a non-thermal desorption process. Laboratory simulations show an efficient desorption of CO ice exposed to ultraviolet radiation, known as photodesorption, which…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
The past decade has led to significant improvements in our understanding of the physical structure of the molecular cores of cold dark clouds. Observational efforts, in combination with improved knowledge of cloud structure, now provide…
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…
Cosmic dust plays a dominant role in the universe, especially in the formation of stars and planetary systems. Furthermore, the surface of cosmic dust grains is the bench-work where molecular hydrogen and simple organic compounds are…
Based on density functional calculations, we demonstrate a significant difference in oxidation patterns between graphene and graphite and the formation of defects after oxidation. Step-by-step modeling demonstrates that oxidation of 80% of…
We have performed an {\it ab initio} theoretical investigation of graphene sheet adsorbed on amorphous SiO$_2$ surface (G/a-SiO$_2$). We find that graphene adsorbs on the a-SiO$_2$ surface through van der Waals interactions. The…
Oxygen molecule adsorptions on a Pu (100) surface have been studied in detail, using the generalized gradient approximation to density functional theory. Dissociative adsorption with a layer by layer alternate spin arrangement of the…
We study the three-dimensional structure formation when atoms are deposited onto a substrate with a decagonal quasicrystalline order. Molecular-dynamicscalculations show that the adsorbate layer consists of ordered nano-scale domains with…
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-functional theory, where the performance of the…
We present a study of the elemental depletion in the interstellar medium. We combined the results of a Galatic model describing the gas physical conditions during the formation of dense cores with a full-gas-grain chemical model. During the…
Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder are absent. For covalent organic frameworks (COFs)…