OH plus HCl Reaction on the Surface of Ice: An Ab Initio Molecular Dynamics Study

We have investigated the OH + HCl reaction on the surface of ice using Born-Oppenheimer molecular dynamics (BOMD) simulation. The present work revealed that the OH + HCl reaction becomes similar to 1 order of magnitude faster on the ice surface compared to the bare reaction. The BOMD simulation also indicates that the Cl radical formed on the ice surface through the title reaction can form two hydrogen bonds at a time with the water molecules present on the ice surface; hence, the Cl radical cannot escape from the ice surface easily.

Automated summary

This study investigates the OH + HCl reaction on the surface of ice using Born-Oppenheimer molecular dynamics (BOMD) simulation. The results show that the reaction rate on the ice surface is about 10 times faster than the bare reaction. The simulation also reveals that the Cl radical formed during the reaction can make hydrogen bonds with water molecules on the ice surface, which makes it difficult for the Cl radical to escape.