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


Yilmazer N. D. , Fellah M. F. , ÖNAL I.

APPLIED SURFACE SCIENCE, vol.256, no.16, pp.5088-5093, 2010 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 256 Issue: 16
  • Publication Date: 2010
  • Doi Number: 10.1016/j.apsusc.2010.03.067
  • Title of Journal : APPLIED SURFACE SCIENCE
  • Page Numbers: pp.5088-5093
  • Keywords: Ni nanocluster, (111), (110), (100), Surface cluster model, DFT, Ethylene adsorption, Coordination number, EXCHANGE, ASSIGNMENT, NI(111), DFT

Abstract

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. (C) 2010 Elsevier B.V. All rights reserved.