Related papers: Deciphering water-solid reactions during hydrother…
We have performed electronic state calculations to clarify the initial stage of the oxidation of the Si- and C-faces in 4H-SiC based on the density-functional theory. We investigate how each Si and C atomic site is oxidized on C- and…
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can…
Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…
We consider the factors that affect the photoactivity of silicon electrodes for the water-splitting reaction using a self-consistent continuum solvation (SCCS) model of the solid-liquid interface. This model allows us to calculate the…
Life on Earth depends upon the dissolution of ionic salts in water, particularly NaCl. However, an atomistic scale understanding of the process remains elusive. Simulations lend themselves conveniently to studying dissolution since they…
Carbon disulfide (CS$_2$) is one of the sulfur-bearing species expected to be present in the interstellar medium (ISM). In this study, we investigated the surface reactions of solid CS$_2$ with hydrogen (H) atoms on amorphous solid water…
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…
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…
In order to obtain a comprehensive understanding of both thermodynamics and kinetics of water dissociation on TiO2, the reactions between liquid water and perfect and defective rutile TiO2 (110) surfaces were investigated using ab initio…
At room temperature and under ambient conditions, due to the adsorption, a water film is always present on silica surfaces. If the surface is investigated with a scanning probe method in Contact mode, this causes the formation of a meniscus…
The surface processes on interstellar dust grains have an important role in the chemical evolution in molecular clouds. Hydrogenation reactions on ice surfaces have been extensively investigated and are known to proceed at low temperatures…
Gas-solid reactions are cornerstones of many catalytic and redox processes that will underpin the energy and sustainability transition. The specific case of hydrogen-based iron oxide reduction is the foundation to render the global steel…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great detail. This achievement has been accompanied by an…
Solid and liquid sodium combustion with liquid water occurs through a thin gas layer where exothermic reactions happen with sodium and water vapors. It thus involves multiple interfaces separating liquid and gas in the presence of surface…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
We measure the thickness of the heavy water layer trapped under the stress corrosion fracture surface of silica using neutron reflectivity experiments. We show that the penetration depth is 65-85 \aa ngstr\"{o}ms, suggesting the presence of…
The association and dissociation of ion pairs in water are fundamental to physical chemistry, yet their reaction coordinates are complex, involving not only interionic distance but also solvent-mediated hydration structures. These processes…
Whereas it is experimentally known that the inclusion of nanoparticles in hydrogels can lead to a mechanical reinforcement, a detailed molecular understanding of the adhesion mechanism is still lacking. Here we use coarse-grained molecular…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…