Related papers: Unravelling Single Atom Catalysis: The Surface Sci…
Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of the potential alloy catalysts. Machine learning methods are…
Although significant insights have been obtained into chemical and physical properties that govern to the performance of catalysts in traditional thermal processes, the work on electro-, photo-, or plasma-catalytic approaches has been…
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 consisting of supported metallic nanoparticles typically derive exceptional catalytic activity from their large proportion of under-coordinated surface sites which promote adsorption of reactant molecules.…
Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual…
Catalysis has entered everyday life through a number of technological processes relying on different catalytic systems. The increasing demand for such systems requires rationalization of the use of their expensive components, like noble…
Current research efforts on single-atom catalysts (SACs) exclusively focus on nonmetal or transition-metal atoms as active centers, while employing main-group metal elements is seemingly excluded because their delocalized s/p-bands are…
Metal oxides have been extensively investigated and applied in environmental remediation and protection, energy conversion and storage. Most of these diverse applications are results of a large diversity of the electronic states of metal…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
Single-molecule biophysics has transformed our understanding of the fundamental molecular processes involved in living biological systems, but also of the fascinating physics of life. Far more exotic than a collection of exemplars of soft…
The chemical behaviour of single metal atoms largely depends on the local coordination environment, including interactions with the substrate and with the surrounding gas or liquid. However, the key instrumentation for studying such systems…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…
We introduce a simple model of heterogeneous catalysis on a disordered surface which consists of two types of randomly distributed sites with different adsorption rates. Disorder can create a reactive steady state in situations where the…
The local environment of metal-oxide supported single-atom catalysts plays a decisive role in the surface reactivity and related catalytic properties. The study of such systems is complicated by the presence of point defects on the surface,…
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path and temperature…
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…
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…
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which…
Direct real time studies of reacting individual atoms in technologically important gold and platinum nanocatalysts in controlled reducing and oxidising gas environments and operating temperatures using novel environmental scanning…
Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis,…