Steering and ro-vibrational effects in the dissociative adsorption and associative desorption of H2/Pd(100)
نویسندگان
چکیده
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 dynamical calculations using a potential energy surface derived from ab initio calculations for the system H2/Pd(100) we show that these features of the potential energy surface lead to strong steering effects in the dissociative adsorption and associative desorption dynamics. In particular, we focus on the coupling of the translational, rotational and vibrational degrees of freedom of the hydrogen molecule in the reaction dynamics.
منابع مشابه
Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H2 at Pd(100): No Need for a Molecular Precursor Adsorption State
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H2/Pd(100) using an ab initio potential energy surface. We focus on rotational effects in the steering mechanism, which is responsible for the initial decrease of the sticking probability with kinetic energy. In addition, steric effects are briefly discussed. Typeset usin...
متن کاملComment on "Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H2 at Pd(100): Steering and Steric 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 of the sticking probability with increasing kinetic energy in the system H2/Pd(100), which is usually attributed to the existence of a molecular adsorption ...
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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 dynamical and classical molecular dynamics calculations using the same potential energy surface derived from ab initio calculations for the system H2/Pd(100) we sh...
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