Related papers: Structure of a model TiO2 photocatalytic interface
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
In this paper we study the possible relation between the electronic and magnetic structure of the TiO2/LaAlO3 interface and the unexpected magnetism found in undoped TiO2 films grown on LaAlO$_3$. We concentrate on the role played by…
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,…
Atom specific valence electronic structures at interface are elucidated successfully using soft x-ray absorption and emission spectroscopy. In order to demonstrate the versatility of this method, we investigated SiO2/Si interface as a…
Key technologies in energy conversion and storage, sensing and chemical synthesis rely on a detailed knowledge about charge transfer processes at electrified solid-liquid interfaces. However, these interfaces continuously evolve as a…
It is shown that structuring at the microlevel, a previously not described in detail phenomenon, is the intrinsic property of water and aqueous solutions. At room conditions water (including "ultrapure" one) and aqueous solutions are…
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a novel space of generalized coordinates that capture changes in…
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. This leads locally to a…
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…
Quasiparticle excitation energies and optical properties of TiO$_{2}$ in the rutile and anatase structures are calculated using many-body perturbation theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
In this review, we discuss disruptive decoupled water splitting schemes, in which the concurrent production of hydrogen and oxygen in close proximity to each other in conventional electrolysis is replaced by time- or space-separated…
The broadening and optical parameters of TiO2/SiO2 transition layers depending on the ion energy have been investigated using the Rutherford Backscattering Spectrometry (RBS) and Ellipstrometry Spectroscopy (ES) methods. The TiO2/SiO2…
The electric double layer is an important structure that appears at charged liquid interfaces, and it determines the performance of various electrochemical devices such as supercapacitors and electrokinetic energy converters. Here the…
The structural dynamics of ice in the freezing - thawing process has been studied in the context of the concept of two-phase water. It was previously shown that water is a two-phase system consisting of free and bound (liquid crystal)…
Context: Hydrogen peroxide (HOOH) was recently detected toward \rho Oph A. Subsequent astrochemical modeling that included reactions in the gas phase and on the surface of dust grains was able to explain the observed abundance, and…
We investigate the photocatalytic performance of nanocomposites prepared in a one-step process by liquid-phase exfoliation of graphite in the presence of TiO$_2$ nanoparticles (NPs) at atmospheric pressure and in water, without heating or…
Electrochemical gating has been demonstrated as a powerful tool to tune the physical properties of two-dimensional (2D) materials, leading to lots of fascinating quantum phenomena. However, the reported liquid-nature electrolytes (e.g,…
Interface of transition metal dichalcogenide (TMDC) and high-k dielectric transition metal oxides (TMO) had triggerred umpteen discourses due to the indubitable impact of TMO in reducing the contact resistances and restraining the…