Quantum and classical dynamics of reactive scattering of H 2 from metal surfaces
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 …
metal surfaces, which is an important model system of an elementary reaction that is …
[HTML][HTML] Non-adiabatic effects in elementary reaction processes at metal surfaces
M Alducin, RD Muiño, JI Juaristi - Progress in Surface Science, 2017 - Elsevier
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 …
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …
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 …
[HTML][HTML] Perspective: How to understand electronic friction
W Dou, JE Subotnik - The Journal of Chemical Physics, 2018 - pubs.aip.org
Electronic friction is a correction to the Born-Oppenheimer approximation, whereby nuclei in
motion experience a drag in the presence of a manifold of electronic states. The notion of …
motion experience a drag in the presence of a manifold of electronic states. The notion of …
Born-Oppenheimer dynamics, electronic friction, and the inclusion of electron-electron interactions
We present a universal expression for the electronic friction as felt by a set of classical
nuclear degrees of freedom (DOFs) coupled to a manifold of quantum electronic DOFs; no …
nuclear degrees of freedom (DOFs) coupled to a manifold of quantum electronic DOFs; no …
Ab initio molecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces
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 …
respectively, is studied by means of ab initio molecular dynamics with electronic friction. This …
Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent-atom approximation
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal
surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in …
surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in …
Energy dissipation at metal surfaces
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 …
applications such as heterogeneous catalysis. Dissipation of parts of this energy into the …
Electron–hole pair effects in polyatomic dissociative chemisorption: Water on Ni (111)
The influence of electron–hole pairs in dissociative chemisorption of a polyatomic molecule
(water) on metal surfaces is assessed for the first time using a friction approach. The atomic …
(water) on metal surfaces is assessed for the first time using a friction approach. The atomic …
Competition between Electron and Phonon Excitations in the Scattering of Nitrogen Atoms<? format?> and Molecules off Tungsten and Silver Metal Surfaces
L Martin-Gondre, M Alducin, GA Bocan, R Díez Muiño… - Physical Review Letters, 2012 - APS
We investigate the role played by electron-hole pair and phonon excitations in the
interaction of reactive gas molecules and atoms with metal surfaces. We present a …
interaction of reactive gas molecules and atoms with metal surfaces. We present a …