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Published in 2024 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.27390
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…
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Keywords:
pt2 dimers;
catalytic oxidation;
eley rideal;
termolecular eley ... See more keywords