相关论文: Water dissociation on pristine low-index TiO2 surf…
We use transient absorption spectroscopy to monitor the ionization and dissociation products following two-photon excitation of pure liquid water. The two decay mechanisms occur with similar yield for an excitation energy of 9.3 eV, whereas…
The adsorption profiles and electronic structures of Pt$_n$ (n = 1--4) clusters on stoichiometric, reduced and reconstructed rutile TiO$_2$(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected hybrid…
Understanding the history and evolution of small bodies, such as dust grains and comets, in planet-forming disks is very important to reveal the architectural laws responsible for the creation of planetary systems. These small bodies in…
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…
Water behaves very differently at surfaces and under extreme confinement, but the boundary between these two regimes has remained unclear. Despite evidence that interfacial effects persist under sub-nanometre confinement, the…
Band alignment effects of anatase and rutile nanocrystals in TiO$_2$ powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While size effects and types of possible alignments have been…
We have investigated the quantum dynamics of O2 dissociative adsorption on a Ag(111) surface. We performed the calculations with a Hamiltonian where the O2 translational motion is perpendicular to the surface and for O2 vibrational energy.…
Among the wide bandgap semiconductors, TiO$_{2}$ is the highly stable and cost-efficient semiconductor used for the different photocatalysis processes like water splitting, chemical waste degradation, anti-micro bacterial activities, and…
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$_3$…
Co$_3$O$_4$ is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co$_3$O$_4$-water interfaces under operando conditions remains extremely challenging. While ab…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…
We report the first detection of the ground transition of the deuterated water at 464 GHz in the young proto-planetary disk surrounding the solar type protostar DM Tau. The line is observed in absorption against the continuum from the cold…
Nonthermal desorption of molecules from icy grain surfaces is required to explain molecular line observations in the cold gas of star-forming regions. Chemical desorption is one of the nonthermal desorption processes and is driven by the…
We study the initial interaction of adsorbed H2O with P-rich and Ga-rich GaP(100) surfaces. Atomically well defined surfaces are prepared by metal-organic vapour phase epitaxy and transferred contamination-free to ultra-high vacuum, where…
The HDO/H2O ratio in interstellar gas is often used to draw conclusions on the origin of water in star-forming regions and on Earth. In cold cores and in the outer regions of protoplanetary disks, gas-phase water comes from photodesorption…
Recent observations of the ground state transition of HDO at 464 GHz towards the protoplanetary disk of DM Tau have detected the presence of water vapor in the regions just above the outer disk midplane (Ceccarelli et al 2005). In the…
Context. Carbon monoxide (CO) is arguably the most important molecule for interstellar organic chemistry. Its binding to amorphous solid water (ASW) ice regulates both diffusion and desorption processes. Accurately characterizing the CO…
We search for frozen water and its processing around young stellar objects (YSOs of class I/II). We try to detect potential, regional differences in water ice evolution within YSOs, which is relevant to understanding the chemical structure…
In the course of our investigations of the adsorption of ions to the air-water interface, we previously reported the surprising result that doubly-charged carbonate anions exhibit a stronger surface affinity than do singly-charged…