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cond-mat1998★ 45 cited
Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics
Axel Gross, Ching-Ming Wei, Matthias Scheffler
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all si…
cond-mat1998
Reactions at surfaces studied by ab initio dynamics calculations
Axel Gross
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great…
cond-mat1997
Steering and ro-vibrational effects in the dissociative adsorption and associative desorption of H_2/Pd(100)
Axel Gross, Matthias Scheffler
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 b…