Related papers: Single-Atom Catalysis: An Opportunity For Surface …
Both quantum and classical behavior of single atomic spins on surfaces is determined by the local anisotropy of adatoms and their coupling to the immediate electronic environment. Yet adatoms seldom reside on surfaces alone and it is…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
Water interactions with oxygen-deficient cerium dioxide (CeO$_2$) surfaces are central to hydrogen production and catalytic redox reactions, but the atomic-scale details of how defects influence adsorption and reactivity remain elusive.…
Reactive dopant atoms embedded in inert host metal surfaces define the active sites in single-atom alloys (SAAs), yet SAA synthesis remains challenging. To address this, we elucidate how dopant adatoms deposited on Cu and Ag surfaces become…
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…
Catalysts speed up chemical reactions with no energy input and without being transformed in the process, therefore leaving equilibrium constants unchanged. Some catalysts, however, are much more efficient at accelerating one direction of a…
We study the effects of generalised surface disorder on the monomer-monomer model of heterogeneous catalysis, where disorder is implemented by allowing different adsorption rates for each lattice site. By mapping the system in the…
Single-atom catalysts (SACs) with metal-nitrogen-carbon (M-N-C) structures are widely recognized as promising candidates in oxygen reduction reactions (ORR). According to the classical Sabatier principle, optimal 3d metal catalysts, such as…
The behavior of an atomic system is influenced by introducing a metallic surface. This work explores how the decay landscape can be altered by the presence of sharp corners. We examine two scenarios: the modified spontaneous decay of a…
The surface a thin-film is attached to and the surrounding monolayer causes geometrical confinement of a interrogated molecule; we look at the base case of a SC$_{18}H_{37}$ in a SC$_{18}H_{37}$ monolayer on Au[111]. Normal mode analysis…
Elucidating the catalytic descriptor that accurately characterizes the structure-activity relationships of typical catalysts for various important heterogeneous catalytic reactions is pivotal for designing high-efficient catalytic systems.…
Surface-state mediated interactions between adsorbates on surfaces can be exploited for the fabrication of self-organized nanostructures such as two-dimensional superlattices of adatoms. Using angle-resolved photoemission we provide…
The design of catalysts with desired chemical and thermal properties is viewed as a grand challenge for scientists and engineers. For operation at high temperatures, stability against structural transformations is a key requirement.…
The breaking of a chemical bond is fundamental in most chemical reactions. To understand chemical processes in heterogeneous catalysis or on-surface polymerization the study of bond dissociation in molecules adsorbed on crystalline surfaces…
Heterogeneous catalysts based on Single Atom Alloys (SAA) play a significant role in numerous technical processes. The fundamental working principles of these systems, however, remain poorly understood, especially the aspects related to the…
Atomistic simulations are used to test the equations of continuum contact mechanics in nanometer scale contacts. Nominally spherical tips, made by bending crystals or cutting crystalline or amorphous solids, are pressed into a flat, elastic…
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…
Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…
Ammonia (NH3) is mainly produced through the traditional Haber-Bosch process under harsh conditions with huge energy consumption and massive carbon dioxide (CO2) emission. The nitrogen electroreduction reaction (NERR), as an…
The role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface is investigated for the NO reduction on a Cu/{\gamma}-alumina heterogeneous catalyst. For the solid surface, computational models of the…