Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects

Details Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects

1995-07-12

arxiv.org/abs/mtrl-th/9507001v1

Physics

Condensed Matter

Materials Science

4 pages, RevTex, 4 figures uuencoded ps

Scientific paper

10.1103/PhysRevLett.75.2718

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 H_2/Pd(100), which is usually attributed to the existence of a molecular adsorption state, is due to dynamical steering. In addition, we examine the influence of rotational motion and orientation of the hydrogen molecule on adsorption and desorption.

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