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 …
The dynamics of molecular interactions and chemical reactions at metal surfaces: Testing the foundations of theory
K Golibrzuch, N Bartels, DJ Auerbach… - Annual review of …, 2015 - annualreviews.org
We review studies of molecular interactions and chemical reactions at metal surfaces,
emphasizing progress toward a predictive theory of surface chemistry and catalysis. For …
emphasizing progress toward a predictive theory of surface chemistry and catalysis. For …
Testing Electronic Friction Models: Vibrational De-excitation in Scattering of H2 and D2 from Cu(111)
P Spiering, J Meyer - The journal of physical chemistry letters, 2018 - ACS Publications
At present, molecular dynamics with electronic friction (MDEF) is the workhorse model to go
beyond the Born–Oppenheimer approximation in modeling dynamics of molecules at metal …
beyond the Born–Oppenheimer approximation in modeling dynamics of molecules at metal …
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 …
Surface electron density models for accurate ab initio molecular dynamics with electronic friction
Ab initio molecular dynamics with electronic friction (AIMDEF) is a valuable methodology to
study the interaction of atomic particles with metal surfaces. This method, in which the effect …
study the interaction of atomic particles with metal surfaces. This method, in which the effect …
First-principles insights into adiabatic and nonadiabatic vibrational energy-transfer dynamics during molecular scattering from metal surfaces: the importance of …
Energy transfer is ubiquitous during molecular collisions and reactions at gas–surface
interfaces. Of particular importance is vibrational energy transfer because of its relevance to …
interfaces. Of particular importance is vibrational energy transfer because of its relevance to …
Hot-electron effects during reactive scattering of H 2 from Ag (111): the interplay between mode-specific electronic friction and the potential energy landscape
The breakdown of the Born–Oppenheimer approximation gives rise to nonadiabatic effects
in gas-surface reactions at metal surfaces. However, for a given reaction, it remains unclear …
in gas-surface reactions at metal surfaces. However, for a given reaction, it remains unclear …