We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from
metal surfaces, which is an important model system of an elementary reaction that is …

The selectivity of photocatalytic CO 2 reduction to CH 4 can be enhanced over Pt-decorated
semiconductors, which is commonly attributed to the fact that a Schottky junction is formed …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

Accurate barriers for rate controlling elementary reactions on metal surfaces are key to
understanding, controlling, and predicting the rate of heterogeneously catalyzed processes …

Molecular oxygen (O 2) is a paramagnetic linear molecule, yet the effect of its molecular
alignment and electron spin on the dynamics of O 2 adsorption has remained unclear …

Dynamics of gas-surface reactions is of fundamental importance to various interfacial
problems. Accurate modeling of gas-surface reaction dynamics requires a globally accurate …

The classic system that describes weakly activated dissociation in heterogeneous catalysis
has been explained by two dynamical models that are fundamentally at odds. Whereas one …

Atomic defects, such as steps and kinks, can promote the efficiency of chemical reactions.
These defects provide coordinatively unsaturated sites (CUSs) in metal oxides and the …

A quantitative understanding of the role played by defect sites in heterogeneous catalysis is
of great importance in designing new and more effective catalysts. In this work, we report a …

We present a combined experimental–theoretical study on structural and coverage
dependences of the adsorption and desorption of molecular hydrogen on atomically flat Cu …