A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface

✍ Scribed by E. Germán; I. López-Corral; A. Juan; G. Brizuela

• Publisher: Elsevier Science
• Year: 2008
• Tongue: English
• Weight: 608 KB
• Volume: 290
• Category: Article
• ISSN: 1381-1169
• DOI: 10.1016/j.molcata.2008.04.022

✦ Synopsis

The adsorption of cyclopentene (c-C 5 H 8 ) on Ni(1 1 1) was studied using DFT and semiempirical calculations. Preferred site and geometry calculations were carried out considering a Ni(1 1 1) surface and a unit cell of 64-atoms. The tetrahedral threefold hollow position was identified as the most favorable site, with a surface-molecule minimum distance of 1.83 Å. A bending structure is adopted when the molecule is adsorbed where the carbon atoms of the double bond are closer to the surface forming an angle of 160 • among non-equivalents carbon atoms. The metal surface was represented by a two-dimensional slab with an overlayer of c-C 5 H 8 /Ni of 1/9 ratio. We also computed the density of states (DOS) and the crystal orbital overlap populations (COOP) corresponding to C C, C Ni, C H, and Ni Ni bonds. We found that both Ni Ni bonds interacting with the ring, and the C C bond are weakened after adsorption, this last bond is linked significantly to the surface. The hydrogen atoms belonging to the saturated carbon atoms also participate in the adsorbate-surface bonding. The main interactions include the 4s, 3p z and 5d z 2 bands of nickel and 2p z bands of the carbon atoms of the double bond.