Termolecular Eley–Rideal pathway for catalytic oxidation of nitric oxide on [Pt₂]0,± dimers using O₂

A comprehensive density functional theory (DFT) investigation of the catalytic oxidation of NO to NO 2 on neutral and charged [Pt 2 ] 0,± dimers has been considered employing M06L/def2TZVP level of theory. Single as well as co‐adsorption energies of NO and O 2 molecules suggest that the traditional Langmuir Hinshelwood (LH) mechanism and less explored termolecular Eley–Rideal (TER) and termolecular Langmuir Hinshelwood (TLH) mechanisms, are suitable for a full catalytic reaction pathway in which two NO molecules are converted to two NO 2 molecules, initiated by an activated O 2 molecule. Activation barrier reveals that the TER mechanism is found to be more reliable in converting two NO molecules into two NO 2 molecules on [Pt 2 ]¯ dimer. In addition to shedding light on the intrinsic characteristics of Pt 2 dimers, the study will serve as a benchmark for investigating the oxidation process of NO to NO 2 utilizing models of termolecular chemical processes.