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

Over the past two decades, the necessity for predictive models of chemical kinetics on
catalytic surfaces has motivated the development of ab initio kinetic Monte Carlo (KMC) …

Ammonia decomposition is often used as an archetypical reaction for predicting new
catalytic materials and understanding the very reason of why some reactions are sensitive …

Over Ni–Pt (111) model catalysts, changes in the surface structure were observed during
alternating reduction and oxidation (redox) treatments at variable temperatures (VTs). Pt skin …

Multiscale modeling for emergent behavior, complexity, and combinatorial explosion (Journal
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Heteroepitaxial bimetallic catalytic materials have been attracting considerable interest
because of their unique properties and applications in energy, chemicals, and fuel sectors …

Metal alloys are ubiquitous in many branches of heterogeneous catalysis, and it is now fairly
well established that the local atomic structure of an alloy can have a profound influence on …

We report a detailed investigation of elementary catalytic decomposition of ammonia on the
Pt–Ni–Pt (111) bimetallic surface using in situ near ambient pressure X-ray photoelectron …

Density functional theory calculations are performed to study CO oxidations on pure Pd
(111) surface as well as on its Ni alloy nanostructures. Our calculations demonstrate a …

The electrochemical oxygen reduction reaction (ORR) is critical for fuel cell application, and
modifying surface structures of electrocatalysts has proven effective in improving their …