Related papers: Single-Atom Catalysis: An Opportunity For Surface …
We report theoretical results predicting the atomic manipulation of a silver atom on a Si(001) surface by a scanning probe tip, and providing insight into the manipulation phenomena. A molecular mechanics technique has been used, the system…
Two decades after its introduction, laser-assisted Atom Probe Tomography (La-APT) has demonstrated a unique potential for the study of the 3D distribution of atomic species in semiconductor materials and devices, and in a growing list of…
Fluids with spatial density variations of single or mixed molecules play a key role in biophysics, soft matter and materials science. The fluid structures usually form via spinodal decomposition or nucleation following an instantaneous…
A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular electron acceptors deposited onto metallic electrodes. A…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
The dynamics of a spherical chemically-powered synthetic colloidal motor that operates by a self-diffusiophoretic mechanism and has a catalytic domain of arbitrary shape is studied using both continuum theory and particle-based simulations.…
We report a novel atom extraction mechanism from the native substrate by means of a scanning tunneling microscope tip-crash on a Ag(111) surface at 5 K. Individual atoms are scattered on the surface when a silver coated tip is dipped into…
The ability to tailor nanoscale surface atom arrangements through multi-elemental compositional control provides high-entropy nanoalloys with promising functional properties. Developing a fundamental understanding of nanoalloy formation…
Many proteins undergo conformational changes during their activity. A full understanding of the function of these proteins can only be obtained if different conformations and transitions between them can be monitored in aqueous solution,…
Core-level X-ray Photoelectron Spectroscopy (XPS) is often used to study the surfaces of heterogeneous copper-based catalysts, but the interpretation of measured spectra, in particular the assignment of peaks to adsorbed species, can be…
Single-atom catalysts (SACs) maximize atom efficiency and exhibit unique electronic structures, yet realizing precise and scalable atomic dispersion remains a key challenge. Here, we report a non-equilibrium strategy for the scalable…
Gas-phase chemistry at extreme conditions (low densities and temperatures) is difficult, so the presence of interstellar grains is especially important for the synthesis of molecules that cannot form in the gas phase. Interstellar grains…
A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…
Increasing demand and high prices of advanced catalysts motivate a constant search for novel active materials with reduced content of noble metals. The development of thin films and core-shell catalysts seem to be a promising strategy along…
The large number of possible structures of metal-organic frameworks (MOFs) and their limitless potential applications has motivated molecular modelers and researchers to develop methods and models to efficiently assess MOF performance. Some…
Surface Acoustic Wave gas sensors have garnered increasing attention as highly sensitive, miniaturized, and wireless compatible platforms for molecular detection. Their unique ability to convert surface perturbations into measurable…
Single particle localization of an ultra-cold atom is studied in one dimension when the atom is confined by an optical lattice and by the incommensurate potential of a high-finesse optical cavity. In the strong coupling regime the atom is a…
Heterogeneous catalysis is an example of a complex materials function, governed by an intricate interplay of several processes, e.g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at…
We investigate transport effects in in situ studies of defined model catalysts using a multi-scale modeling approach integrating first-principles kinetic Monte Carlo simulations into a fluid dynamical treatment. We specifically address two…
Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sites of nanocatalysts remains a major challenge due to the…