Related papers: Two-Dimensional Quantum Dynamics of O$_2$ Dissocia…
We reproduced the initial sticking probability of O$_{2}$/Al(111) by use of spin-polarized density functional theory and quantum dynamics calculations. We found a large activation barrier when the molecule is dissociatively adsorbed through…
In this work we investigate the dissociation of CO$_2$ on Cu(110) by performing density functional theory calculations using the vdW-DF2 exchange-correlation functional, with a potential energy surface parameterized using artificial neural…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
We study the gas-surface dynamics of O2 at Ag(111) with the particular objective to unravel whether electronic non-adiabatic effects are contributing to the experimentally established inertness of the surface with respect to oxygen uptake.…
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-activated pathways, it is shown that large vibrational effects…
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density functional theory calculations, we show that the initial decrease…
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociative adsorption of molecular beams with reliable ab-initio…
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface. We focus on rotational effects in the steering mechanism,…
State-by-state cross sections for dissociative electron attachment and electron-impact dissociation for molecular oxygen are computed using ab initio resonance curves calculated with the R-matrix method. When O2 is in its vibrational ground…
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of barrier heights. By performing six-dimensional quantum…
We have studied the chemisorption processes of O2 on the (100) surface of uranium using generalized gradient approximation to density functional theory. Dissociative adsorptions of O2 are significantly favored compared to molecular…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
We investigate the dissociation of O2 on Pb(111) surface using first-principles calculations. It is found that in a practical high-vacuum environment, the adsorption of molecular O2 takes place on clean Pb surfaces only at low temperatures…
A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O2 at the (111) surface of Al. Already for the sticking curve alone, the disagreement between experiment and results of…
Electronic friction and the ensuing nonadiabatic energy loss play an important role in chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic friction evaluated on-the-fly from Density Functional Theory, we…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
By performing first-principles molecular dynamics calculations, we systematically simulate the adsorption behavior of oxygen molecules on the clean and strained Pb(111) surfaces. The obtained molecular adsorption precursor state, and the…
Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…