Modeling of catalytic cisplatin adsorption on surface CN-functionalized silica

S. SIMONETTI, A. DÍAZ COMPAÑY, G. BRIZUELA, A. JUAN

Maastricht

Simposio; International Symposium on Chemical Reaction Engineering (ISCRE 22); 2012

The adsorption of cis-[PtCl2(NH3)2] and its complexes on a CN-functionalized SiO2(111) surface has been studied by ASED method. The adiabatic energy curves, electronic structure and bonding analysis were performed. The molecule are adsorbed on the functionalized surface resulting in a major absorption of the cis-[Pt(NH3)2]2+ complex. The most important bonds occur through Pt-C, Pt-N and Pt-Si interactions. Despite the new interactions, the functionalized surface maintains their matrix properties after adsorption. The remarkable properties may be attributed to the small matrix?s electronic structure changes and the enhancement in Pt-bonding interactions due to the surface incorporation of the CN silane groups.