Chemical reactions at the gas–surface interface are ubiquitous in the chemical industry as
well as in nature. Investigating these processes at a microscopic, quantum state–resolved …

Conversion of energy at the gas–solid interface lies at the heart of many industrial
applications such as heterogeneous catalysis. Dissipation of parts of this energy into the …

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 …

Propane dehydrogenation on a Pt-based catalyst can be accelerated by cofeeding
hydrogen. An extensive reaction network for propane dehydrogenation on Pt (111) …

Molecular dynamics simulations are essential for a better understanding of dissociative
chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous …

Although important to heterogeneous catalysis, the ability to accurately model reactions of
polyatomic molecules with metal surfaces has not kept pace with developments in gas …

Ab initio molecular dynamics (AIMD) simulations of molecule–surface scattering allow first-
principles characterization of the dynamics. However, the large number of density functional …

Recent advances in theoretical characterization of reaction dynamics on metal surfaces are
reviewed. It is shown that the widely available density functional theory of metals and their …

The dissociative chemisorption of small molecules such as methane and water on metal
surfaces is a key step in many important catalyzed reactions. However, it has only very …

The production of a majority of chemicals involves heterogeneous catalysis at some stage,
and the rates of many heterogeneously catalyzed processes are governed by transition …