Six-dimensional classical dynamics of H2 dissociative adsorption on Pd(111)

Six-dimensional classical dynamics simulations are carried out to study the dissociative adsorption of Hz on a Pd(lll) surface. The 6D potential energy surface (PES) used in the simulations is constructed by interpolation of ab initio results. The high accuracy of the PES construction is ascertained by comparison with a set of ab initio data which are not used in the interpolation. We obtain a non monotonic variation of the dissociative adsorption probability with normal incident energy as found experimentally. Our results provide further support to the importance of dynamical steering. (C) 2000 Elsevier Science B.V. All rights reserved.