4 papers
Ab initio calculation of the potential energy surface for the dissociation of H_2 on the sulfur covered Pd(100) surface
C. M. Wei, A. Gross, M. Scheffler
The presence of sulfur atoms on the Pd(100) surface is known to hinder the dissociative adsorption of hydrogen. Using density-functional theory and the full-potential linear augmen…
Gross and Scheffler Reply
Axel Gross, Matthias Scheffler
Among other things (e.g. steering and steric effects in dissociative adsorption) we had predicted that the initial sticking probability of H_2 molecules impinging at clean Pd(100)…
Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects
Axel Gross, Steffen Wilke, Matthias Scheffler
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density funct…
High-dimensional quantum dynamics of adsorption and desorption of H at Cu(111)
A. Gross, B. Hammer, M. Scheffler +1
We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is…