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The interactions of atomic and molecular hydrogen with bare interstellar dust grain surfaces are important for understanding H2 formation at relatively high temperatures (>20 K). We investigate the diffusion of physisorbed H atoms and the…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…
We present a detailed first-principles study which explores the configurational space along the relevant reactions and migration paths involving the formation and dissociation of interstitial carbon-oxygen complexes, $\mathrm{C_{i}O_{i}}$…
Understanding the acid-base behavior of silica surfaces is critical for many nanoscience and bio-nano interface applications. Silanol groups (SiOH) on silica surfaces exhibit two acidity constants--one as acidic as vinegar--but their…
Collisions of ice particles play an important role in the formation of planetesimals and comets. In recent work we showed, that CO$_2$ ice behaves like silicates in collisions. The resulting assumption was that it should therefore stick…
Layered transition metal trichalcogenides MPX$_3$ (M: transition metal; X: S, Se) demonstrate a wide spectrum of properties and are widely proposed as effective materials for the water splitting reactions. Among these materials, NiPX$_3$…
In this work, the hydrogenation mechanism of fired passivating contacts (FPC) based on c-Si/SiO$_{x}$/nc-SiC$_{x}$(p) stacks was investigated, by correlating the passivation and local re-distribution of hydrogen. Secondary ion mass…
The structural, vibrational, energetic and electronic properties of hydrogen at the stoichiometric RuO2(110) termination are studied using density functional theory. The oxide surface is found to stabilize both molecular and dissociated H2.…
Earth's water, intrinsic oxidation state, and metal core density are fundamental chemical features of our planet. Studies of exoplanets provide a useful context for elucidating the source of these chemical traits. Planet formation and…
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…
Water is a key ingredient for the emergence of life as we know it. Yet, its destruction and reformation in space remains unprobed in warm gas. Here, we detect the hydroxyl radical (OH) emission from a planet-forming disk exposed to external…
Atomic-level structure of solids is typically determined by techniques such as X-ray and electron diffraction,1, 2, 3, 4 which are sensitive to atomic positions. It is hardly necessary to mention the impact that these techniques have had on…
Carbon dioxide (CO$_2$) is one of the most important interstellar molecules. While it is considered that it forms on the surface of interstellar dust grains, the exact contribution of different chemical mechanisms is still poorly…
The Anode Hydrogen Release (AHR) mechanism at interfaces is responsible for the generation of defects, that traps charge carriers and can induce dielectric breakdown in Metal-Oxide-Semiconductor Field Effect Transistors. The AHR has been…
The hydroxide anion plays an essential role in many chemical and biochemical reactions. But a molecular-scale description of its hydration state, and hence also its transport, in water is currently controversial. The statistical mechanical…
Belite -- dicalcium silicate Ca$_2$SiO$_4$ -- is a main constituent of low-carbon cement. In this work, we study several terminations of the (010) surface of $\gamma$-belite, its most stable polymorph, by molecular dynamics simulations. The…
Hydrogen bond is often assumed to be a purely electrostatic interaction between a electron-deficient hydrogen atom and a region of high electron density. Here, for the first time, we directly image hydrogen bond in real space by…
Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the…
Understanding surface reactivity is crucial in many fields, going from heterogeneous catalysis to materials oxidation and corrosion. In order to decipher the surface reactions of ZrB2 exposed to the harsh environment of aerospace…