A density functional theory study of ethylene adsorption on Ni_(10)(111),Ni_(13)(100) and Ni_(10)(11 0) surface cluster models and Ni_(13) nanocluster

摘要

Ethylene adsorption was studied by use of DFT/B3LYP with basis set 6-31 G(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 Ni_(13) nanocluster, Ni_(10)(111), Ni_(13)(100) and Ni_(10)(110) surface cluster models, respectively. Ethylene adsorption energy is inversely proportional to Ni coordination number when Ni_(10)(111), Ni_(13)(100) and Ni_(10)(11 0) cluster models and Ni_(13) nanocluster are compared with each other.