Related papers: Water adsorption and dissociation on SrTiO3(001) r…
First detections of thermal water vapor absorption lines have been made toward Orion IRc2 using the Short Wavelength Spectrometer (SWS) on board the Infrared Space Observatory (ISO). Grating spectra covering wavelengths 25-45 micron yield…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
A combined experimental and theoretical investigation of the electronic structure of the archetypal oxide heterointerface system LaAlO3 on SrTiO3 is presented. High-resolution, hard x-ray photoemission is used to uncover the occupation of…
Obtaining high-quality thin films of 5d transition metal oxides is essential to explore the exotic semimetallic and topological phases predicted to arise from the combination of strong electron correlations and spin-orbit coupling. Here, we…
We provide insights into the influence of surface termination on the oxygen vacancy incorporation for the perovskite model material SrTiO3 during annealing in reducing gas environments. We present a novel approach to control to tailor the…
Water interactions with oxygen-deficient cerium dioxide (CeO$_2$) surfaces are central to hydrogen production and catalytic redox reactions, but the atomic-scale details of how defects influence adsorption and reactivity remain elusive.…
We use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO2(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports…
The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular…
The recently reported superconductivity 9-15 K in Nd0.8Sr0.2NiO2/SrTiO3 heterostructures that were fabricated by a soft-chemical topotactic reduction approach based on precursor Nd0.8Sr0.2NiO3 thin films deposited on SrTiO3 substrates, has…
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development…
We report an experimental and theoretical analysis of the root(3)xroot(3)-R30 and 2x2 reconstructions on the MgO (111) surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density…
The LaAlO3/SrTiO3 (001) thin film materials system was studied using in situ, simultaneous x-ray diffuse scattering and specular reflectivity during pulsed laser deposition. Using this method, we are able to measure the time dependence of…
The instability of organometal halide perovskites when in contact with water is a serious challenge to their feasibility as solar cell materials. Although studies of moisture exposure have been conducted, an atomistic understanding of the…
The room temperature pump-probe X-ray free electron laser (XFEL) measurements used for serial femtosecond crystallography provide remarkable information about the structures of the catalytic (S-state) intermediates of the oxygen-evolution…
Using the high angular resolution provided by the ALMA interferometre we want to resolve the COM emission in the hot molecular core Sagittarius B2(N1) and thereby shed light on the desorption process of Complex Organic Molecules (COMs) in…
We report a strong thickness dependence of the complex frequency-dependent optical dielectric function in epitaxial CaMnO3(001) thin films on SrTiO3(001), LaAlO3(001), and SrLaAlO4(001) substrates. A doubling of the peak value of the…
A wealth of intriguing properties emerge in the seemingly simple system composed of the band insulators LaAlO3 and SrTiO3 such as a two-dimensional electron gas, superconductivity and magnetism. In this paper we review the current insight…
In this work, using the state-of-the-art first principles calculations based on density functional theory, we found that the concentration as well as coordination of surface oxygen vacancies with respect to each other were critical for…
Observations of W51 with the Submillimeter Wave Astronomy Satellite (SWAS) have yielded the first detection of water vapor in a diffuse molecular cloud. The water vapor lies in a foreground cloud that gives rise to an absorption feature at…
The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)$_2$) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to…