Adsorption of TiCl4 on H/Si(1 0 0)-2 × 1 Surface

The initial adsorption mechanism of TiCl4 on H/Si(1 0 0)-2 × 1 surface was theoretically studied. The direct chlorination channel turned out to be kinetically the most favorable on H/Si(1 0 0)-2 × 1 surface, contrasting to the corresponding reactions on OH/Si(1 0 0)-2 × 1. Consequently, it would increase the surface Cl/Ti ratio.

The main transition state of the direct chlorination reaction on H/Si(1 0 0)-2 × 1 by TiCl4. It is kinetically the most favorable.