[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 …
Disentangling the role of electrons and phonons in the photoinduced CO desorption and CO oxidation on (O, CO)-Ru (0001)
A Tetenoire, JI Juaristi, M Alducin - Frontiers in Chemistry, 2023 - frontiersin.org
The role played by electronic and phononic excitations in the femtosecond laser induced
desorption and oxidation of CO coadsorbed with O on Ru (0001) is investigated using ab …
desorption and oxidation of CO coadsorbed with O on Ru (0001) is investigated using ab …
Photoinduced CO desorption dominates over oxidation on different O+ CO covered Ru (0001) surfaces
A Tetenoire, JI Juaristi, M Alducin - The Journal of Physical …, 2023 - ACS Publications
The photoinduced desorption and oxidation of CO on Ru (0001) is simulated using ab initio
molecular dynamics with electronic friction that accounts for the nonequilibrated excited …
molecular dynamics with electronic friction that accounts for the nonequilibrated excited …
Why ultrafast photoinduced co desorption dominates over oxidation on ru (0001)
CO oxidation on Ru (0001) is a long-standing example of a reaction that, being thermally
forbidden in ultrahigh vacuum, can be activated by femtosecond laser pulses. In spite of its …
forbidden in ultrahigh vacuum, can be activated by femtosecond laser pulses. In spite of its …
[HTML][HTML] Absence of spillover of hydrogen adsorbed on small palladium clusters anchored to graphene vacancies
Experimental evidence exists for the enhancement of the hydrogen storage capacity of
porous carbons when these materials are doped with metal nanoparticles. One of the most …
porous carbons when these materials are doped with metal nanoparticles. One of the most …
Mechanism of Ultraviolet-Induced CO Desorption from CO Ice: Role of Vibrational Relaxation Highlighted
Although UV photon-induced CO ice desorption is clearly observed in many cold regions of
the Universe as well as in the laboratory, the fundamental question of the mechanisms …
the Universe as well as in the laboratory, the fundamental question of the mechanisms …
Photoinduced desorption dynamics of CO from Pd (111): A neural network approach
A Serrano Jiménez, AP Sánchez Muzas… - Journal of chemical …, 2021 - ACS Publications
Modeling the ultrafast photoinduced dynamics and reactivity of adsorbates on metals
requires including the effect of the laser-excited electrons and, in many cases, also the effect …
requires including the effect of the laser-excited electrons and, in many cases, also the effect …
Reactive and nonreactive scattering of HCl from Au (111): An ab initio molecular dynamics study
The HCl+ Au (111) system has recently become a benchmark for highly activated
dissociative chemisorption, which presumably is strongly affected by electron–hole pair …
dissociative chemisorption, which presumably is strongly affected by electron–hole pair …