Related papers: Deep vacancy induced low-density fluxional interfa…
The molecular water structure at charged aqueous interfaces is shaped by interfacial electric fields, which can induce significant anisotropy in the molecular orientations extending over nanometer-scale distances. Despite great relevance,…
In this work we study the electronic structure and magnetism of a TiO2 film grown on another non-magnetic oxide such as a LaAlO3 (001) substrate, concentrating on the role played by structural relaxation and oxygen vacancies. Using Density…
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodynamic instability of the neutral unionized defect (${\rm…
We investigate the effect of oxygen vacancies and hydrogen dopants at the surface and inside slabs of LaAlO3, SrTiO3, and LaAlO3/SrTiO3 heterostructures on the electronic properties by means of electronic structure calculations as based on…
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics. We show that static geometries of stoichiometric…
Ion hydration and interfacial water play crucial roles in numerous phenomena ranging from biological to industrial systems. Although biologically relevant (and mostly smaller) ions have been studied extensively in this context, very little…
Biphasic interfaces are complex but fascinating regimes that display a number of properties distinct from those of the bulk. The CO$_2$-H$_2$O interface, in particular, has been the subject of a number of studies on account of its…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
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…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…
An accurate description of the structure and dynamics of interfacial water is essential for phospholipid membranes, since it determines their function and their interaction with other molecules. Here we consider water confined in stacked…
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…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
Using fluorescence microscopy we study the adsorption of single latex microparticles at a water/water interface between demixing aqueous solutions of polymers, generally known as a water-in-water emulsion. Similar microparticles at the…
Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been proposed as the next-generation electrode materials to expand…
Oxygen (O2) adsorbed on metal oxides is important in catalytic oxidation reactions, chemical sensing, and photocatalysis. Strong adsorption requires transfer of negative charge from oxygen vacancies (VOs) or dopants, for example. With…
Dynamic fluctuations in hydrogen-bond network of water occur from femto- to nano-second timescale and provides insights into structural/dynamical aspects of water at ion-water interfaces. Employing terahertz spectroscopy assisted with…