A density functional theory study of ethylene adsorption on Ni10(1 1 1), Ni13(1 0 0) and Ni10(1 1 0) surface cluster models and Ni13 nanocluster

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 π 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 Ni13 nanocluster, Ni10(1 1 1), Ni13(1 0 0) and Ni10(1 1 0) surface cluster models, respectively. Ethylene adsorption energy is 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 are compared with each other.