Inter-layer proton transfer with a heterogeneous reaction on ice surface

We report the results of Car–Parrinello molecular dynamics (CPMD) simulations on the reaction dynamics of a heterogeneous reaction between HCl and ClONO2 on an ice surface. The constrained CPMD simulations showed that completely dissociated products are formed, and the most likely Cl–Cl distance is near 2.30 Å. The proton released from the reactant HCl is observed to be in the inter-layer region of the ice surface. It is also observed that an inter-layer proton transfer is possible on the protonated ice surface. These results illustrate the relationship between the heterogeneous reactions and the proton mobility between layers.