2024
DOI: 10.1002/qua.27390
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Termolecular Eley–Rideal pathway for catalytic oxidation of nitric oxide on [Pt2]0,± dimers using O2

Nishant Biswakarma,
Plaban Jyoti Sarma,
Shilpa Neog
et al.

Abstract: A comprehensive density functional theory (DFT) investigation of the catalytic oxidation of NO to NO2 on neutral and charged [Pt2]0,± dimers has been considered employing M06L/def2TZVP level of theory. Single as well as co‐adsorption energies of NO and O2 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 ar… Show more

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