Selective oxidation of vinyl chloride on Ag2O(100), Cu2O(100), and Au2O(100) surfaces: A density functional theory study

Vinyl chloride (VC) is the simplest asymmetric olefin molecule and is greatly harmful to the environment and human health. To find an effective oxidation approach to decrease VC emission, the selective oxidation reaction of the VC molecule on Ag2O(100), Cu2O(100), and Au2O(100) surfaces has been investigated by using density functional theory in the present work. Five different reaction pathways in two steps on the three surfaces have been proposed and discussed. The result shows that the formation of chloroacetadehyde is more favored than the formation of chloroethylene epoxide and acetyl chloride, and the activation energy of chloroacetadehyde formation on the Ag2O(100) surface is lower than that on the other two surfaces.