Natural gas is an important energy resource for electric power generation and other energy
needs. Recent discoveries of vast reserves of shale gas greatly increased its abundance …

We review and provide a perspective on multiscale modeling of catalytic reactions with
emphasis on mechanism development and application to complex and emergent systems …

With recent advances in the field of single‐atoms (SAs) used in photocatalysis, an
unprecedented performance of atomically dispersed co‐catalysts has been achieved …

The nature of the cations in an electrolyte has a substantial impact on the performance of the
electrochemical CO2 and CO reduction reaction (CO (2) RR), however, its mechanism at the …

The design of networks of organic molecules at metal surfaces, highly attractive for a variety
of applications ranging from molecular electronics to gas sensors to protective coatings, has …

Heterogeneously catalyzed reactions involving the dissociation of strongly bonded
molecules typically need quite reactive catalysts with high coverages of intermediate …

Electrocatalysis on high-entropy alloys (HEAs) is a very young field. There are only a few
articles on the theoretical understanding of catalysis on these surfaces. Activity descriptors …

Intercalation of metal atoms is an established route for tuning the coupling of graphene to a
substrate. The extension to reactive species such as oxygen would set the stage for a wide …

We systematically evaluated two different approaches to the syntheses of Pd@ Pt n L (n= 2–
5) core–shell octahedra. We initially prepared the core–shell octahedra using a polyol …

Elastic strain engineering offers a new route to enable high-performance catalysts,
electrochemical energy conversion devices, separation membranes and memristors. By …