Effects of surface trapped excess electrons on the dynamics of HCl adsorbed ice surfaces

We report results of Car–Parrinello molecular dynamics simulations showing the effect of surface trapped electrons on the dynamics of HCl adsorbed ice surfaces. It is found that the existence of excess electrons can lead to extensive changes in structural and electronic properties of ice surfaces, which provide better environments for proton transfer. The results of simulations show rapid exchanging mechanism of the proton under such environment, suggesting the importance of interlayer proton transfer in the heterogeneous reaction of HCl adsorbed ice surfaces.