Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H2 at Pd(100): No Need for a Molecular Precursor Adsorption State
نویسندگان
چکیده
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 using REVTEX 1
منابع مشابه
Comment 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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