화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.24, 11226-11234, 2003
Role of dynamic trapping in H-2 dissociation and reflection on Pd surfaces
We present results of classical trajectory calculations on dissociative adsorption and reflection of H-2 impinging on a frozen Pd(110) surface. The six-dimensional potential energy surface is obtained by interpolation of density functional theory (DFT) calculations using the corrugation reducing procedure. The comparison with earlier work for H-2/Pd(111) shows that DFT calculations predict that the Pd(110) surface, though more open, is less reactive than the Pd(111) one. This lower reactivity is associated with a more prominent role of dynamic trapping, at low energies, and with the fact that trapping may end up in reflection as well as in dissociation. (C) 2003 American Institute of Physics.