Orientational effects on the dynamics of H2 dissociation at the atop-Cu, atop-Pt, and Cu–Pt bridge sites of an ordered Cu3Pt(1 1 1)

Abstract

To demonstrate how we could influence the H2 dissociation dynamics through the H–H bond orientation (with respect to the surface) dependence of H2 dissociation, we considered the dissociation of H2 on an ordered Cu3Pt(111). Our preliminary results show that by changing the dependence of the H2 dissociation on the H–H orientation, such that preference for H–H orientation perpendicular to the surface over intermediate H–H orientations between perpendicular and parallel occurs, not only did we observe a general increase in dissociation probability of H2, with initial rotational state (j=1), we also observe a corresponding increase in the dissociation probability of cartwheel-like rotating H2, relative to helicopter-like rotating H2. Based on these results, we suggest how further information regarding the orientation dependence of the H2 dissociation could be determined experimentally.