A model for the ethylene and acetylene adsorption on the surface of Cun(n = 10–15) nanoclusters: A theoretical study
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Abstract
Abstract In this work, we report the results of density functional theory calculations of ethylene and acetylene adsorption on the most stable Cun (n = 10–15) nanoclusters, in two π and di- σ adsorption modes. Both the hydrocarbons molecularly adsorbed on the surface. Our results show that the quality of interaction of ethylene and acetylene with odd copper nanoclusters (n = 11, 13, 15) is different from what is found on even copper nanoclusters (n = 10, 12, 14). One of the interesting features of this adsorption is that acetylene never orient toward di-σ mode for Cu Cu bond in odd copper nanoclusters. Also, for di- σ-CunC2H4, no stable structure is identified. The highest interaction and deformation energies are seen for the adsorption of acetylene and ethylene on Cu11 in π-mode.
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OpenAlex topics: Advanced Chemical Physics Studies · nanoparticles nucleation surface interactions · Catalytic Processes in Materials Science
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