Related papers: Water Agglomerates on Fe3O4(001)
Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…
The contact of water with semiconductors typically changes its surface electronic structure by oxidation or corrosion processes. A detailed knowledge - or even control of - the surface structure is highly desirable, as it impacts the…
The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
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…
From biological tissues to layers of paint, macroscopic non-porous materials with the capacity to swell when brought in contact with an appropriate solvent are ubiquitous. Here, we study experimentally and theoretically one of the…
Solar water splitting has attracted much attention as a clean and renewable route to produce hydrogen fuel. Since the oxygen evolution half-reaction (OER) requires high overpotentials, much research has focused on finding catalyst materials…
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 substantial technological advancements, the comprehensive mapping of surface water, particularly smaller bodies (<1ha), continues to be a challenge due to a lack of robust, scalable methods. Standard methods require either training…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
Several dissociated and two non-dissociated adsorption structures of the phenol molecule on the Si(001)-(2 \times 1) surface are studied using density functional theory with various exchange and correlation functionals. The relaxed…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
Water dissociation represents one of the most important reactions in catalysis, essential to the surface and nano sciences [e.g., Hass et al., Science, 1998, 282, 265-268; Brown et al., Science 2001, 294, 67-69; Bikondoa et al., Nature…
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…
Adsorption of water vapor in nanoporous carbons is rather complex due to an interplay between the pore structure and surface chemistry of these materials. Deciphering the mechanism of adsorption requires the knowledge of the spatial…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
Vapor growth of semiconductors is analyzed using recently obtained dependence of the adsorption energy on the electron charge transfer between the surface adsorbed species and the bulk [Krukowski et al. J. Appl. Phys. 114 (2013) 063507,…
The wetting properties of graphene have proven controversial and difficult to assess. The presence of a graphene layer on top of a substrate does not significantly change the wetting properties of the solid substrate, suggesting that a…