The mechanisms and applications of friction energy dissipation
About 30% of the world's primary energy consumption is in friction. The economic losses
caused by friction energy dissipation and wear account for about 2%–7% of its gross …
caused by friction energy dissipation and wear account for about 2%–7% of its gross …
[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 …
Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-
lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair …
lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair …
[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 …
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 …
Role of tensorial electronic friction in energy transfer at metal surfaces
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic
dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations …
dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excitations …
Constructing high-dimensional neural network potential energy surfaces for gas–surface scattering and reactions
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 …
been instrumental in exploring important issues such as energy transfer and reactivity, it is …
Symmetry-adapted high dimensional neural network representation of electronic friction tensor of adsorbates on metals
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 …
hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the …
Dynamics in reactions on metal surfaces: A theoretical perspective
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 …
reviewed. It is shown that the widely available density functional theory of metals and their …