Author/Authors :
Beutl، نويسنده , , Andrew M. and Lesnik، نويسنده , , J. and Rendulic، نويسنده , , K.D. and Hirschl، نويسنده , , R. and Eichler، نويسنده , , A. and Kresse، نويسنده , , G. and Hafner، نويسنده , , J.، نويسنده ,
Abstract :
The adsorption dynamics of H2 on Pd(1 1 1) alloyed with V has been studied using molecular beam experiments (MB) and ab initio density functional theory (DFT) calculations. The experiments show that dissociation on pure Pd(1 1 1) is dominated by dynamical steering and therefore shows strong rotational hindering. The alloy surface exhibits a sticking probability independent of rotational excitation and an isotropic distribution of inelastically scattered molecules, attributed to a dynamical precursor. DFT calculations of the potential energy surface and ab initio simulations of scattering events demonstrate that the different behavior of Pd and Pd/V surfaces arises from the existence of a flat physisorption state.