Related papers: CO oxidation on a single Pd atom supported on magn…
Formaldehyde (H$_2$CO) is an important precursor to organics like methanol (CH$_3$OH). It is important to understand the conditions that produce H$_2$CO and prebiotic molecules during star and planet formation. H$_2$CO possesses both…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
Planet atmosphere and hydrosphere compositions are fundamentally set by accretion of volatiles, and therefore by the division of volatiles between gas and solids in planet-forming disks. For hyper-volatiles such as CO, this division is…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
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…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
Understanding how the local environment of a single-atom catalyst affects stability and reactivity remains a significant challenge. We present an in-depth study of Cu1, Ag1, Au1, Ni1, Pd1, Pt1, Rh1, and Ir1 species on Fe3O4(001); a model…
Carbon monoxide is a simple molecule present in many astrophysical environments, and collisional excitation rate coefficients due to the dominant collision partners are necessary to accurately predict spectral line intensities and extract…
Context. In dense clouds, hydrogenation reactions on icy dust grains are key in the formation of molecules, like formaldehyde, methanol, and complex organic molecules (COMs). These species form through the sequential hydrogenation of CO…
We investigate molecular evolution from a molecular cloud core to a first hydrostatic core in three spatial dimensions. We perform a radiation hydrodynamic simulation in order to trace fluid parcels, in which molecular evolution is…
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…
The oxygenation process at constant temperature of YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO) was systematically investigated in the temperature range from 300 $^o$C to 800 $^o$C. With this purpose, fully deoxygenated powder samples was exposed to…
We report a combined experimental and theoretical study on the formation of O2+ by electronimpact double ionization and fragmentation of carbon dioxide (CO2) molecule. Through fragment ions and electron coincidence momentum imaging, we…
The mobility of O atoms at very low temperatures is not generally taken into account, despite O diffusion would add to a series of processes leading to the observed rich molecular diversity in space. We present a study of the mobility and…
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…
We have measured the intricate temperature dependence of the Co L2,3 x-ray absorption spectra (2p-3d excitations) of CoO. To allow for accurate total electron yield measurements, the material has been grown in thin film form on a metallic…
To realize a chemical diffusion experiment for simple quantitative analysis of one-dimensional diffusion profiles requires the fabrication of a planar and chemically sharp interface between two phases, one serving as the diffusion source…
Simple and complex organic molecules (COMs) are observed along different phases of star and planet formation and have been successfully identified in prestellar environments such as dark and translucent clouds. Yet the picture of organic…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Plasma processes are an innovative approach for the decomposition of CO2 in O radicals and CO as a valuable carbon source. In this experimental work, a tubular dielectric barrier discharge operating at atmospheric pressure has been used to…