A density functional theory study of ethylene adsorption on Ni-10(111), Ni-13(100) and Ni-10(110) surface cluster models and Ni-13 nanocluster

2010-06-01
Yilmazer, Nusret Duygu
Fellah, Mehmet Ferdi
Önal, Işık
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 has adsorbed molecularly on all clusters with pi adsorption mode. Relative energy values were calculated to be -50.86 kcal/mol, -20.48 kcal/mol, -32.44 kcal/mol and -39.27 kcal/mol for Ni-13 nanocluster, Ni-10(1 1 1), Ni-13(1 0 0) and Ni10(1 1 0) surface cluster models, respectively. Ethylene adsorption energy is inversely proportional to Ni coordination number when Ni-10(1 1 1), Ni-13(1 0 0) and Ni-10(1 1 0) cluster models and Ni-13 nanocluster are compared with each other.
APPLIED SURFACE SCIENCE

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Citation Formats
N. D. Yilmazer, M. F. Fellah, and I. Önal, “A density functional theory study of ethylene adsorption on Ni-10(111), Ni-13(100) and Ni-10(110) surface cluster models and Ni-13 nanocluster,” APPLIED SURFACE SCIENCE, pp. 5088–5093, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/30560.