The development of new catalyst materials for energy-efficient chemical synthesis is critical
as over 80% of industrial processes rely on catalysts, with many of the most energy-intensive …

The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …

Rational catalyst design is crucial toward achieving more energy-efficient and sustainable
catalytic processes. Understanding and modeling catalytic reaction pathways and kinetics …

Autonomous computations that rely on automated reaction network elucidation algorithms
may pave the way to make computational catalysis on a par with experimental research in …

Dynamic restructuring of bimetallic catalysts plays a crucial role in their catalytic activity and
selectivity. In particular, catalyst pretreatment with species such as carbon monoxide and …

The restructuring of interfaces plays a crucial role in materials science and heterogeneous
catalysis. Bimetallic systems, in particular, often adopt very different compositions and …

Quantum-mechanically accurate reactive molecular dynamics (MD) at the scale of billions of
atoms has been achieved for the heterogeneous catalytic system of H $ _2 $/Pt (111) using …

Catalysis is one of the most sophisticated areas of materials research that encompasses a
diverse set of materials and phenomena occurring on multiple length and time scales …

A highly modular synthesis of designed catalysts with controlled bimetallic nanoparticle size
and composition and a well‐defined structural hierarchy is demonstrated. Exemplary …

Bimetallic nanoparticles with dilute alloyed surfaces are promising materials for many
applications, especially catalysis. However, the preparation of nanoparticles composed of …