Related papers: Activated dissociation of O2 on Pb(111) surfaces b…
The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a room temperature molecular dynamics study of their structure…
We report on the implementation of evaporative cooling of a magnetically guided beam by adsorption on a ceramic surface. We use a transverse magnetic field to shift locally the beam towards the surface, where atoms are selectively…
Understanding the atomic mechanism of low-temperature CO oxidation on a heterogeneous catalyst is challenging. We performed density functional theory (DFT) calculations to identify the surface structure and reaction mechanism responsible…
Stable oxygen sites on a PdO film over a Pd(100) thin structures with a (sqrt{5} times sqrt{5}) R27^circ surface-unit cell are determined using the first-principles electronic structure calculations with the generalized gradient…
We have carried out a series of helium atom scattering measurements in order to characterise the adsorption properties of hydrogen on antimony(111). Molecular hydrogen does not adsorb at temperatures above 110 K in contrast to…
We present results of classical dynamics calculations, performed to study the photodissociation of water in crystalline and amorphous ice surfaces at a surface temperature of 10 K. Dissociation in the top six monolayers is considered.…
Phosphorene is a promising two dimensional (2D) material with a direct band gap, high carrier mobility, and anisotropic electronic properties. Phosphorene-based electronic devices, however, are found to degrade upon exposure to air. In this…
The desorption dynamics of rubidium dimers (Rb_2) off the surface of helium nanodroplets induced by laser excitation is studied employing both nanosecond and femtosecond ion imaging spectroscopy. Similarly to alkali metal atoms, we find…
Atom controlled sub-nanometer MoS$_2$ pores have been recently fabricated. Oxidative environments are of particular interest for MoS$_2$ applications in electronics, sensing and energy storage. In this work we carried out first-principles…
The desorption characteristics of molecules on interstellar dust grains are important for modelling the behaviour of molecules in icy mantles and, critically, in describing the solid-gas interface. In this study, a series of laboratory…
During the exothermic adsorption of molecules at solid surfaces dissipation of the released energy occurs via the excitation of electronic and phononic degrees of freedom. For metallic substrates the role of the nonadiabatic electronic…
Diamond displays outstanding chemical, physical, and tribological properties, making it attractive for numerous applications ranging from biomedicine to tribology. However, the reaction of the materials with molecules present in the air,…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
Molecular dynamics calculations have been performed to study the ultraviolet photodissociation of D2O in an amorphous D2O ice surface at 10-90 K, in order to investigate the influence of isotope effects on the photodesorption processes. As…
The STM induced rotation and dissociation dynamics of a single oxygen molecule on the Pt(111) surface have been finally determined by first principles calculations together with a newly developed statistical model for inelastic electron…
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…
Boron doped diamond is extensively studied for its use in tribological and electrochemical applications due to its remarkable physical and chemical properties. However, ambient conditions play a major role to its macroscopically observed…
The activation and dissociation of H2 molecules on Cu(001) surface is studied theoretically. The activation barrier for the dissociation of H2 on Cu(001) is determined by first-principles calculations to be ~ 0.59 eV in height. Electron…
Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached on the surface. Aiming at an atomic-scale understanding of…
Black phosphorus (BP) has attracted significant interest as a monolayer or few-layer material with extraordinary electrical and optoelectronic properties. However, degradation in air and other environments is an unresolved issue that may…