Computational modeling of catalytic processes at gas/solid interfaces plays an increasingly
important role in chemistry, enabling accelerated materials and process optimization and …

Surface phase diagrams (SPDs) are essential for understanding the dependence of surface
chemistry on reaction condition. For multi-component systems such as metal alloys, the …

We introduce an atomistic classifier based on a combination of spectral graph theory and a
Voronoi tessellation method. This classifier allows for the discrimination between structures …

Overlayer structures in bimetallic catalysts are relevant to a variety of catalytic reactions,
particularly in electrocatalysis for fuel cell applications. Previous computational studies …

Bimetallic nanostructured catalysts have shown great promise in the areas of energy,
environment and magnetics. Tunable composition and electronic configurations due to …

The energetically most favorable chemical ordering of bimetallic nanoparticles can be
characterized by combining global optimization algorithms and surrogate energy models …

Dealloying is already being used as a method for manufacturing structured binary and
multicomponent metal nanoparticles. In such a process, one of the metals, eg the less noble …

Catalytic conversion of oxygenated hydrocarbons via aqueous-phase reforming (APR) is a
promising catalytic platform for hydrogen production and water remediation. Herein, we …