Great success has been achieved in the modeling of gas-surface elementary processes by
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …

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 …

We study the dynamics of transient hot H atoms on Pd (100) that originated from dissociative
adsorption of H 2. The methodology developed here, denoted AIMDEF, consists of ab initio …

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 relaxation dynamics of hot H, N, and N 2 on Pd (100), Ag (111), and Fe (110),
respectively, is studied by means of ab initio molecular dynamics with electronic friction. This …

Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron–
hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the …

We assess the accuracy of vibrational dam** rates of diatomic adsorbates on metal
surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in …

We present an embedding technique for metallic systems that makes it possible to model
energy dissipation into substrate phonons during surface chemical reactions from first …

This perspective addresses four challenges facing theorists whose aim is to make
quantitatively accurate predictions for reactions of molecules on metal surfaces, and …