“…One of the reactions that has received the most attention in the field of heterogeneous catalysis is CO oxidation [ 33 , 34 , 35 ]. Both experimental and theoretical studies have investigated the catalysis of CO oxidation by cluster [ 36 , 37 , 38 , 39 , 40 , 41 , 42 , 43 , 44 , 45 , 46 , 47 ]. Payam et al [ 36 ] found that the catalytic activity of Pd/TiO 2 /Ti metal-supported catalysts was improved by the introduction of Zn, especially at Pd:Zn = 2:1, which reduced the binding energy of CO on the surface and improved the dissociative adsorption of oxygen, which facilitated the oxidation of CO.…”