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Single atom catalysts (SACs) present the ultimate level of catalyst utilization, which puts them in the focus of current research. For this reason, their understanding is crucial for the development of new efficient catalytic systems. Using…
Over the past decade, extensive research into single-atom catalysts (SACs) has revealed that the catalytic behavior of metal adatoms is highly dependent on how they interact with their support. A strong dependence on the local coordination…
Understanding the fundamental mechanisms of single-atom catalysis (SAC) is important to design systems with improved performance and stability. This is problematic, however, because single-atom active sites are extremely difficult to…
The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…
Single-atom catalysts (SACs), composed of isolated metal atoms dispersed on solid supports, represent the ultimate expression of atomic efficiency in catalysis. Their remarkable activity and selectivity arise from local coordination…
Single-atom catalysts (SACs) have garnered significant interest due to their ability to reduce metal particles to the atomic scale, enabling finely tunable local environments and enhanced catalytic properties in terms of reactivity and…
Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of…
Developing single atom catalysts (SACs) for chemical reactions of vital importance in renewable energy sector has emerged as a need of the hour. In this perspective, transition metal based SACs with monolayer phosphorous (phosphorene) as…
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…
Electrode-potential-induced dynamic coordination is an essential factor governing the performance of graphene-embedded single-atom catalysts (SACs). While previous studies have primarily centered on structural dynamics at the metal site,…
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…
Density functional theory calculations can be used to identify dominant reaction mechanisms. However, the dominant reaction mechanism is sensitive to choice of the exchange correlation functional. Here, we demonstrate using the example case…
Understanding the reactivity of carbon surfaces is crucial for the development of advanced functional materials. In this study, we systematically investigate the reactivity of graphene surfaces with the Stone-Wales (SW) defect using Density…
Surface modification of TiO2 with single-atom catalysts (SACs) is an effective strategy for enhancing photocatalytic efficiency. However, thorough characterization of SACs at the atomic scale remains challenging. X-ray absorption…
Recent advances in nanomaterials have pushed the boundaries of nanoscale fabrication to the limit of single atoms (SAs), particularly in heterogeneous catalysis. Single atom catalysts (SACs), comprising minute amounts of transition metals…
Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…
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…
The reduction reaction of turning Cr(VI) into Cr(III) by appropriate oxidants together with nanoscale catalysts in contaminated soil and water received significant amount of attention for its environmental benefits. Single-atom catalysts…
Inter-site interactions between single atom catalysts (SACs) in the high loading regime are critical to tuning the catalytic performance. However, the understanding on such interactions and their distance dependent effects remains elusive,…
Hydrogen spillover and storage for single-site metal catalysts, including single-atom catalysts (SACs) and single nanocluster catalysts, have been elucidated for various supports but remain poorly understood for inert carbon supports. Here,…