[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 …
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 …
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 …
Six-dimensional quantum dynamics of an Eley–Rideal reaction between gaseous and adsorbed hydrogen atoms on Cu (111)
In the form of direct abstraction of a surface adsorbate by a gaseous projectile, the Eley–
Rideal (ER) reaction at the gas–surface interface manifests interesting dynamics …
Rideal (ER) reaction at the gas–surface interface manifests interesting dynamics …
Dynamics of graphite oxidation at high temperature
Interactions of ground-state atomic and molecular oxygen, O (3P) and O2 (3Σg–), with a
highly oriented pyrolytic graphite surface were investigated for a broad range of surface …
highly oriented pyrolytic graphite surface were investigated for a broad range of surface …
Improved Theoretical Description of the H2 Chemisorption Dynamics on the W(100) Surface
LT Viaud, C Ibarguen Becerra, C Crespos… - The Journal of …, 2024 - ACS Publications
The dynamics of H2 chemisorption on W (100) is investigated by means of molecular
dynamics simulations performed on a new potential energy surface (PES) that includes …
dynamics simulations performed on a new potential energy surface (PES) that includes …
Energy Dissipation to Tungsten Surfaces upon Eley–Rideal Recombination of N2 and H2
O Galparsoro, R Pétuya, JI Juaristi… - The Journal of …, 2015 - ACS Publications
Quasiclassical molecular dynamics simulations are performed to investigate energy
dissipation to the (100) and (110) tungsten surfaces upon Eley–Rideal (ER) recombination …
dissipation to the (100) and (110) tungsten surfaces upon Eley–Rideal (ER) recombination …
[HTML][HTML] Ab initio molecular dynamics study of the Eley-Rideal reaction of H+ Cl–Au (111)→ HCl+ Au (111): Impact of energy dissipation to surface phonons and …
The reaction between an impinging H atom and a Cl atom adsorbed on Au (111), which is a
prototype for the Eley-Rideal mechanism, is investigated using ab initio molecular dynamics …
prototype for the Eley-Rideal mechanism, is investigated using ab initio molecular dynamics …
Scattering of atomic hydrogen off a H-covered W (110) surface: Hot-atom versus Eley–Rideal abstraction dynamics
Normal incidence scattering of hydrogen atoms off a H-covered tungsten W (110) surface is
simulated via quasiclassical trajectories. A density functional theory (DFT) based …
simulated via quasiclassical trajectories. A density functional theory (DFT) based …
Comparison of Six-Dimensional Quantum and Quasi-Classical Dynamics of the Eley–Rideal Reaction of H (D) Atoms with D (H)-Covered Cu (111)
L Xiong, B Jiang - The Journal of Physical Chemistry C, 2024 - ACS Publications
The recombination reaction between gaseous and adsorbed hydrogen atoms on the Cu
(111) surface is a paradigmatic system for studying the Eley–Rideal (ER) mechanism at the …
(111) surface is a paradigmatic system for studying the Eley–Rideal (ER) mechanism at the …