Related papers: An Unexpected Role of H During SiC Corrosion in Wa…
Water solid interfacial reactions are critical to understanding corrosion. More specifically, it is notoriously difficult to determine how water and solid interact beyond the initial chemisorption to induce the surface dissolution. Here, we…
The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to…
The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics. While favourable direct protein-surface interactions via…
Corrosion of Si, C, and SiC in fluoride salt has been studied by ab initio molecular dynamics. The standard dissolution potential for Si is found to be smaller (easier to corrode) than that of C. The dissolved Si attracts F- ions and forms…
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…
Carbonyl sulfide (OCS) is an abundant sulfur (S)-bearing species in the interstellar medium. It is present not only in the gas phase, but also on interstellar grains as a solid; therefore, OCS very likely undergoes physicochemical processes…
Oxidation of SiC produces SiO2 while CO is released. A `reoxidation' step at lower temperatures is, however, necessary to produce high-quality SiO2. This step is believed to cleanse the oxide of residual C without further oxidation of the…
We systematically study the dissociation of H2 molecules on the {\beta}-Ga2O3 (100)B surface, with the influences of surface oxygen vacancy being considered. After introducing the surface oxygen vacancy, the nearest topmost O(I) atom…
Water is the main component of interstellar ice mantles, is abundant in the solar system and is a crucial ingredient for life. The formation of this molecule in the interstellar medium cannot be explained by gas-phase chemistry only and its…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
An understanding of the CO$_2$ + H$_2$O hydration reaction is crucial for modeling the effects of ocean acidification, for enabling novel carbon storage solutions, and as a model process in the geosciences. While the mechanism of this…
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the ($11\bar20$) surface of 4H-SiC. Our results unveil reaction pathways and their…
Reactions on surfaces play an important role in many technological applications. Since these processes are often rather complex, one tries to understand single steps of these complicated reactions by investigating simpler system. In…
Photocatalytic water splitting reaction on TiO2 surface is one of the fundamental issues that bears significant implication in hydrogen energy technology and has been extensively studied. However, the existence of the very first reaction…
Recent reports on the formation of hydrogen peroxide (H$_2$O$_2$) in water microdroplets produced via pneumatic spraying or capillary condensation have garnered significant attention. How covalent bonds in water could break under such…
We describe the atomic-level motions in caesium hydroxide monohydrate (CsOH$\cdot$H$_2$O), which is a chemical compound containing layers of water and hydroxide ions. At this composition, each oxygen is involved in three hydrogen bonds…
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these processes can involve the collective reorganization of…
Copper-based catalysts play a crucial role in industrial oxidation reactions. Although many theoretical studies consider copper to be metallic, it is well established that copper readily oxides at ambient conditions, forming a passivating…
The oxidation of SiC and Si provide a unique opportunity for studying oxidation mechanisms because the product is the same, SiO2. Silicon oxidation follows a linear-parabolic law, with molecular oxygen identified as the oxidant. SiC…
Clean oxide surfaces are generally hydrophilic. Water molecules anchor at undercoordinated surface metal atoms that act as Lewis-acid sites, and they are stabilized by H bonds to undercoordinated surface oxygens. The large unit cell of…