Related papers: Water adsorption and dissociation on SrTiO3(001) r…
The electronic structure of SrTiO3(001) surfaces was studied using scanning tunneling spectroscopy and density-functional theory. With high dynamic range measurements, an in-gap transition level was observed on SrO-terminated surfaces, at…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
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…
We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…
The electronic properties of TiO$_2$ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO$_2$ nanostructure are studied in terms of adsorption energy, average energy gap variation and…
Using the hybrid density functional theory and \textit{ab initio} atomistic thermodynamics, we report monodoping of non-metal (N) or metal (Mn) in SrTiO$_3$ can induce visible light absorption, but none of them are suitable to ameliorate…
The interaction of water with $\alpha$-alumina (i.e. $\alpha$-Al$_{2}$O$_{3}$ surfaces is important in a variety of applications and a useful model for the interaction of water with environmentally abundant aluminosilicate phases. Despite…
A series of 100 nm LaVO3 thin films have been synthesized on (001)-oriented SrTiO3 substrates using the pulsed laser deposition technique, and the effects of growth temperature are analyzed. Transport properties reveal a large electronic…
Only recently, the activation of oxygen molecules on clean defect-free transition metal oxide surfaces has been reported, for example on the CaO-terminated surface of the Ruddelsden-Popper perovskite \crosurf. In this work we show that…
We found that a surface state induced by hydrogenation on the surface of SrTiO$_{3}$(001) (STO) did not obey the rigid band model, which was confirmed by in situ electrical resistivity measurements in ultrahigh vacuum. With exposure of…
We report on the observation of metallic behavior in thin films of oxygen-deficient SrTiO$_3$ - down to 9 unit cells - when coherently strained on (001) SrTiO$_3$ or DyScO$_3$-buffered (001) SrTiO$_3$ substrates. These films have carrier…
In the present work, we study the structures and molecular geometries of $CH_{4}$, $SO_{2}$ and $O_{2}$ adsorbed on $Cr_{2}O_{3}(0001)$. Using computational calculations based on the density functional theory (DFT), we analyze the most…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
We present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
In$_2$O$_3$-based catalysts have shown high activity and selectivity for CO$_2$ hydrogenation to methanol, however the origin of the high performance of In$_2$O$_3$ is still unclear. To elucidate the initial steps of CO$_2$ hydrogenation…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
The topographic and electronic structure of cleaved SrTiO3(001) surfaces were studied, employing samples that either had or had not been coated with Ti on their outer surfaces prior to fracture. In both cases, SrO- and TiO2-terminated…
We investigated how SrOx segregates on a Nb doped SrTiO3 (100) surface by in air annealing. Using atomic force and photoemission electron microscopes, we can directly visualize the morphology and the electronic phase changes with SrOx…
Silica (SiO$_2$) nanotubes (NTs) are used in a wide range of applications that go from sensors to nanofluidics. Currently, these NTs can be grown with diameters as small as 3 nm, with walls 1.5 nm thick. Recent experimental advances…