Related papers: Single-Atom Catalysis: Insights from Model Systems
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystals emerge from disordered intermediates which is seemingly at…
We present a precise and general method to map the activity of electrocatalysts across multiple sites. Starting from a mean-field statistical mechanics model, we introduce an effective adsorption free energy descriptor that explicitly…
Wide proliferation of low temperature hydrogen fuel cell systems, a key part of the hydrogen economy, is hindered by degradation of the platinum cathode catalyst. Here, we provide a device level assessment of the molecular scale catalyst…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
The chemical inertness of the defect-free basal plane confers environmental stability to MoS2 single-layers, but it also limits their chemical versatility and catalytic activity. The stability of the pristine MoS2 basal plane against…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
Used for centuries to enhance mechanical properties of materials, solid solution strengthening (SSS) is a classical metallurgical method in which small amounts of impurity elements are added to a base metal. Developed for dilute alloys,…
Atomic-scale characteristics of surfaces dictate the principles governing numerous scientific phenomena ranging from catalysis to friction. Despite this fact, our ability to visualize and alter surfaces on the atomic scale is severely…
We investigate atomistic details of a single atom extraction process realized by using scanning tunneling microscope (STM) tip-cluster interaction on a Ag(111) surface at 6 K. Single atoms are extracted from a silver cluster one atom at a…
Developing a universal and precise design framework is crucial to search high-performance catalysts, but it remains a giant challenge due to the diverse structures and sites across various types of catalysts. To address this challenge,…
Silver chromate ($\mathrm{Ag_{2}CrO_{4}}$) has attracted considerable attention in recent years due to its promising photocatalytic performance, which strongly depends on the crystallographic orientation of its exposed surfaces. A detailed…
In order to estimate the reactivity of a large number of potentially complex heterogeneous catalysts while searching for novel and more efficient materials, physical as well as data-centric models have been developed for a faster evaluation…
Single-atom catalysts are potentially ideal model systems to investigate structure-function relationships in catalysis, if the active sites can be uniquely determined. In this work, we study the interaction of C2H4 with a model…
Impacts of individual slow highly charged ions on alkaline earth halide and alkali halide surfaces create nano-scale surface modifications. For different materials and impact energies a wide variety of topographic alterations have been…
Two-level atoms interacting with a one mode cavity field at zero temperature have order parameters which reflect the presence of a quantum phase transition at a critical value of the atom-cavity coupling strength. Two popular examples are…
In the last decade, the atomically focused beam of a scanning transmission electron microscope (STEM) was shown to induce a broad set of transformations of material structure, open pathways for probing atomic-scale reactions and…
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description of the surface reaction chemistry and the macro-scale flow…
Structurally and chemically complex materials such as amorphous metallosilicates underpin major catalytic and separation technologies, yet their intrinsic complexity challenges reliable atomistic modeling under realistic conditions.…
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…
The sustainable production of many bulk chemicals relies on heterogeneous catalysis. The rational design or improvement of the required catalysts critically depends on insights into the underlying mechanisms at the atomic scale. In recent…