Abstract
Adsorption and dissociation of NO on RhxCu4-x(x = 0–4) nano clusters were investigated using density functional theory. Adsorption energy, total charge on NO, NO bond length, and NO vibrational frequency for various modes of NO adsorption were analyzed. Adsorption from the nitrogen end of NO on the Rh atom(s) of the clusters are more favored and adsorption energies are in the −1.02 eV to −2.59 eV range. NO binds stronger to Rh-Cu mixed clusters compared to pure Cu4 cluster, so NO bond is significantly weakened upon adsorption on the former. NO binding to more atoms of the clusters results in a corresponding decrease of the NO vibrational frequency. Dissociation of NO was also investigated for a proposed mechanism by calculation of dissociation Gibbs free energy. It is observed that, dissociation process on Cu4 cluster is energetically unfavorable and increasing the amount of Rh in the clusters favors the dissociation of NO.
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