A dft study of ethylene adsorption and hydrogenation mechanisms on nickel

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2010

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Yılmazer, Nusret Duygu

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Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31G(d,p) in Gaussian‘03 software. It was found that ethylene adsorbs molecularly on the Ni13 nanocluster with π adsorption mode. π adsorption mode is studied for the Ni10 (1 1 1), Ni13 (1 0 0) and Ni10 (1 1 0) surface cluster as well. Relative energy values were calculated as −50.86 kcal/mol, −20.48 kcal/mol, −32.44 kcal/mol and −39.27 kcal/mol for Ni13 nanocluster, Ni10 (1 1 1), Ni13 (1 0 0) and Ni10 (1 1 0) surface cluster models, respectively. Ethylene adsorption energy was found inversely proportional to Ni coordination number when Ni10 (1 1 1), Ni13 (1 0 0) and Ni10 (1 1 0) cluster models and Ni13 nanocluster were compared with each other. DFT/B3LYP and basis set of 86-411(41d)G in Gaussian‘03 was used to investigate Ni55 nanocluster. Ethylene adsorption on Ni55 nanocluster was studied by means of equilibrium geometry calculations with π adsorption modes for two different coordination numbers as 6 and 8. The related adsorption energies were approximately found as -22.07 and -14.82 kcal/mol for these coordination numbers of surfaces, respectively. In addition, the binding energies stated in literature that are for Ni2 dimer and Ni13 nanoclusters were considered together with our binding energy results for Ni55 nanocluster. Accordingly, when a correlation line was drawn and the intercept of binding energies was obtained against the value of ―n−1/3‖ ;where n is the number of atoms in the cluster; the result of interception gives a good estimation for bulk nickel binding energy at infinite ―n‖. This interception result was found as 4.58 eV/atom where the experimental value is reported as 4.45 eV/atom for bulk in the literature. Ehtylene hydrogenation mechanisms were also investigated in terms of the resultant geometries and total energy required for the related mechanism steps.

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Chemical engineering.

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http://etd.lib.metu.edu.tr/upload/3/12611938/index.pdf
https://hdl.handle.net/11511/19692

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Graduate School of Natural and Applied Sciences, Thesis

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Citation Formats

N. D. Yılmazer, “A dft study of ethylene adsorption and hydrogenation mechanisms on nickel,” M.S. - Master of Science, Middle East Technical University, 2010.