Methane is an important chemical resource, not only in natural gas but also in biogas, which
can be regarded as a renewable energy resource. Reforming of methane with steam or …

Dissociative chemisorption is the initial and often rate-limiting step in many heterogeneous
processes. As a result, an in-depth understanding of the reaction dynamics of such …

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

The field of gas‐phase chemical dynamics has developed superb experimental methods to
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …

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 …

While the ab initio molecular dynamics (AIMD) approach to gas–surface interaction has
been instrumental in exploring important issues such as energy transfer and reactivity, it is …

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 water on rigid Ni (111) is investigated using a
quasiclassical trajectory method on a nine-dimensional global potential energy surface …