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DFT study of nitrogen monoxide adsorption and dissociation on Rh[sbnd]Cu nano clusters
, Article Journal of Alloys and Compounds ; Volume 695 , 2017 , Pages 1924-1929 ; 09258388 (ISSN) ; Nahali, M ; Gobal, F ; Sharif University of Technology
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 N[sbnd]O bond is significantly weakened upon adsorption on the former. NO binding to more atoms of the clusters results in a corresponding decrease of the N[sbnd]O vibrational frequency. Dissociation of NO was also...