Femtochemistry at metal surfaces: nonadiabatic reaction dynamics
C Frischkorn, M Wolf - Chemical reviews, 2006 - ACS Publications
Femtochemistry addresses fundamental processes of chemical reaction dynamics such as
bond formation and breaking, which occur typically on a femtosecond time scale (1 fs) 10-15 …
bond formation and breaking, which occur typically on a femtosecond time scale (1 fs) 10-15 …
Electronically non-adiabatic interactions of molecules at metal surfaces: Can we trust the Born–Oppenheimer approximation for surface chemistry?
When neutral molecules with low levels of vibrational excitation collide at metal surfaces,
vibrational coupling to electron-hole pairs (EHPs) is not thought to be strong unless …
vibrational coupling to electron-hole pairs (EHPs) is not thought to be strong unless …
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
GJ Kroes - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
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 …
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
Accurate Neural Network Description of Surface Phonons in Reactive Gas–Surface Dynamics: N2 + Ru(0001)
Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive
molecule–surface scattering especially if energy transfer involving surface phonons is …
molecule–surface scattering especially if energy transfer involving surface phonons is …
Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules<? format?> on Metal Surfaces
We quantitatively evaluate the contribution of electron-hole pair excitations to the reactive
dynamics of H 2 on Cu (110) and N 2 on W (110), including the six dimensionality of the …
dynamics of H 2 on Cu (110) and N 2 on W (110), including the six dimensionality of the …
Ultra-fast dynamics of electron thermalization, cooling and transport effects in Ru (001)
Time-resolved two-photon photoelectron spectroscopy is used to study the dynamics of non-
equilibrium electron and hole distributions at bare and D 2 O-covered Ru (001) following …
equilibrium electron and hole distributions at bare and D 2 O-covered Ru (001) following …
Conversion of large-amplitude vibration to electron excitation at a metal surface
Gaining insight into the nature and dynamics of the transition state is the essence of
mechanistic investigations of chemical reactions, yet the fleeting configuration when existing …
mechanistic investigations of chemical reactions, yet the fleeting configuration when existing …
Quantum dynamical approach to ultrafast molecular desorption from surfaces
P Saalfrank - Chemical reviews, 2006 - ACS Publications
The desorption of atoms or molecules from solid surfaces is a key step in heterogeneous
catalysis, photocatalysis, electrochemistry, and surface nanochemistry. The breaking of a …
catalysis, photocatalysis, electrochemistry, and surface nanochemistry. The breaking of a …
Chemical dynamics from the gas‐phase to surfaces
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 …
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …
Energy transfer and chemical dynamics at solid surfaces: The special role of charge transfer
Molecular energy transfer processes at solid surfaces are profoundly important, influencing
trap**, desorption, diffusion, and reactivity; in short, all of the elementary steps needed for …
trap**, desorption, diffusion, and reactivity; in short, all of the elementary steps needed for …