First-Principles Mechanistic Studies of the 1,2-Dichloroethane Hydrodechlorination over Transition Metal Catalysts

In this work, we employ first-principles density functional theory calculations to study the hydrodechlorination mechanism of 1,2-dichloroethane over transition metal catalysts. The results help to elucidate the nature of the active catalytic sites and to identify the most favorable hydrodechlorination pathway under realistic reaction conditions.