LAUSR

Abstract Five transition metals (Ni, Ru, Rh, Ag, and Au) were investigated here using DFT calculations for their catalytic activities in the CsbndO bond coupling to form CH3COOH (CH3CO∗ + OH∗ → CH3COOH∗ + ∗) and the CsbndC bond cleavage (CHCO∗ + ∗ → CH∗ + CO∗) that are key competing reactions towards compete ethanol oxidation reaction (EOR). These results were also compared with the previous studies of Ir, Pt, Pd, and Cu. The DFT results show that Ni, Ru, and Ir exhibit the most desired activities toward the complete EOR and Pt, Au, Ag, and Cu show the activities towards the CsbndO coupling reaction. In addition to the geometric effects of the adsorbed reactants, the intrinsic properties were considered and correlated to the distinct performances of these catalysts for a better understanding of the results. The current theoretical investigations provide a systematic assessment and fundamental guidance for the screening of potential catalysts towards complete EOR in future experimental studies.