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The reactions of cold H atoms with solid O2 molecules were investigated at 10 K. The formation of H2O2 and H2O has been confirmed by in-situ infrared spectroscopy. We found that the reaction proceeds very efficiently and obtained the…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…
Using a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a dielectric environment, we present the first detailed study of the impact of a solvent on the surface chemistry of…
The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this letter. The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
Water dissociation is of fundamental importance in scientific fields and has drawn considerable interest in diverse technological applications. However, the high activation barrier of breaking the O-H bond within the water molecule has been…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…
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…
Titanium alloys can suffer from halide-associated stress corrosion cracking at elevated temperatures e.g., in jet engines, where chlorides and Ti-oxide promote the cracking of water vapour in the gas stream, depositing embrittling species…
When hydrogen molecules collide with a surface, they can either scatter away from the surface or stick to the surface through a dissociation reaction which leaves two H atoms adsorbed on the surface. The relative probabilities of these two…
We present quantum dynamical calculations that describe the rotational excitation of H$_2$O due to collisions with H atoms. We used a recent, high accuracy potential energy surface, and solved the collisional dynamics with the…
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…
Different hypotheses have been proposed to explain the mechanism for the extremely low friction coefficient of carbon coatings and its undesired dependence on air humidity. A decisive atomistic insight is still lacking because of the…
Understanding the molecular and electronic structure of electrolytes at interfaces requires an analysis of the interactions between the electrode surface, the ions, and the solvent environment on equal footing. Here, we tackle this…
The behaviors of hydrogen (H) in MAX phase material Ti3SiC2 have been investigated using first-principles method. We show that a single H atom prefers to stay 1.01 {\AA} down of the Si vacancy with solution energy of about -4.07 eV,…
The present study experimentally demonstrated that solid H2O is formed through the surface reaction OH + H2 at 10 K. This is the first experimental evidence of solid H2O formation using hydrogen in its molecular form at temperatures as low…
The stability and formation mechanism of the defects relevant to silicon and carbon vacancies at the 4H-SiC(000$\bar{1}$)/SiO$_2$ interface after wet oxidation are investigated by first-principles calculation based on the density functional…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces. It is found that the most energetically…