Related papers: Deep vacancy induced low-density fluxional interfa…
Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
Interfacial interactions significantly alter the fundamental properties of water confined in mesoporous structures, with crucial implications for geological, physicochemical, and biological processes. Herein, we focused on the effect of…
We determine the stability and properties of interfaces of low-index Au surfaces adhered to TiO2(110), using density functional theory energy density calculations. We consider Au(100) and Au(111) epitaxies on rutile TiO2(110) surface, as…
We study the structure and dynamics of liquid water in contact with Pd and Au (111) surfaces using \emph{ab initio} molecular dynamics simulations with and without van der Waals interactions. Our results show that the structure of water at…
While ultra-thin layers of the LaNiO$_3$ film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of oxygen vacancies and their effects on the correlated…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
Disorder, primarily in the form of oxygen vacancies, cation stoichiometry and atomic inter-diffusion, appear to play vital roles in the electronic and transport properties of the metallic electron liquid at the oxide hetero-interfaces.…
This study of adsorption of normal alkanols at the oil/water interface with x-ray reflectivity and tensiometry demonstrates that the liquid to gas monolayer phase transition at the hexane/water interface is thermodynamically favorable only…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
We systematically investigated native defects and reconstructions of TiO2 anatase (101) using USPEX and VASP codes. For lightly reduced samples, the coverage of O vacancies at surface depends on its concentration in bulk, while Ti…
The surface or contact potential at the water liquid-vapor interface is discussed in relation to determinations of absolute ion hydration free energies and distributions of ions near the interface. It is shown that, rather than the surface…
We use first-principles calculations to investigate the adsorption and incorporation of non-metal impurities (N, C) at the anatase TiO$_2$(001)-(1$\times$4) reconstructed surface. We analyze in detail the influence of the surface structure…
Controlling the assembly of polyelectrolytes and surfactant at liquid-liquid interfaces offers new ways to fabricate soft materials with specific physical properties. However, little is known of the relationships between the kinetics of…
The deposition of a thin oxide layer at metal/semiconductor interfaces has been previously reported as a means of reducing contact resistance in 2D electronics. Using X-ray photoelectron spectroscopy with in-situ Ti deposition, we fabricate…
One prominent structural feature of ionic liquids near surfaces is formation of alternating layers of anions and cations. However, how this layering responds to applied potential is poorly understood. We focus on the structure of…
Interstellar ices are mainly composed of amorphous solid water (ASW) containing small amounts of hypervolatiles, such as O2, whose diffusion-limited reactions play a key role in space chemistry. Although O2 is an important precursor…