DFT studies of the pH dependence of the reactivity of methanol on a Pd(1 1 1) surface

The reactivity of methanol catalyzed by Pd(1 1 1) in neutral, acid and alkaline solution is studied with DFT method. A water bilayer with one methanol molecule on the Pd(1 1 1) is used to simulate the environment of methanol in aqueous solution. Acid or alkaline solution is simulated by using one HCl or one NaOH molecule to substitute for one water molecule next to methanol molecule, separately. It has been found that methanol molecule cannot be activated in neutral and acid but be activated noticeably in alkaline solution.