Theory Study of AlCl Disproportionation Reaction Mechanism on Al (110) Surface

The surface disproportionation reaction mechanism of aluminum subchloride on aluminum (110) surfaces has been investigated using the plane-wave density functional theory (DFT). Three possible reaction mechanisms of AlCl disproportionation reaction on aluminum (110) surfaces have been taken into account; the reactants and products structures have been optimized, transition states have been confirmed, and activation energy has been calculated. The adsorption energy of reactants and the desorption energy of products also have been calculated. All of these calculations have been employed to confirm the reaction mechanism and the rate-determining step of AlCl disproportionation reaction on aluminum (110) surfaces.