Computational study of cis-oleic acid adsorption on Ni(1 1 1) surface

Abstract In the present work, the Atom Superposition and Electron Delocalization method has been applied in order to study the adsorption of cis-oleic acid on Ni(1 1 1) surface. This molecule presents two active functional groups, C C (in the middle) and COOH (at one end). Therefore, it is important to explore adsorption on the metal surface through the C C bond in a geometry parallel to the surface and also in a vertical one with COOH pointing at Ni atoms. Our results indicate that the parallel geometry is more stable than the vertical one and C C bond adsorption dominates the process. Energetic results show a strong interaction with the metallic surface. Ni Ni, C C, and C C bonds are weakened upon adsorption because of a bonding interaction between carbons and nickel surface. We found that Ni 5dz2 and 5dyz orbitals play an important role in the bonding between C px, pz orbitals and surface, and the same happens with Ni 6px and Ni 6pz. A small Ni H interaction is also detected.