Phenolic polymer–surface interactions from ab initio computations

Abstract

Test calculations show that the diamond surface binding energy of C₁₃H₁₁O₂, the simplest model for phenolic, is virtually the same as that of C₆H₅. Using the C₆H₅ model, we compare the binding to a diamond surface, a graphene sheet, a (10, 0) nanotube, and a silica surface. The binding energy is more than 5 eV for the silica and 2.85 eV for the diamond surface. As expected, the binding energy of a second molecule at a site adjacent to the first molecule is larger than the first binding energy for the graphene sheet and the carbon nanotube, since the first C₆H₅ bond breaks a π bond and the second molecule bonds to the unpaired π electron created by adding the first molecule. For all of the systems, adding a C₂ unit between the surface and the C₆H₅ group increases the binding by at least 0.51 eV and up to 2.3 eV. Part of this increase is due to the intrinsically stronger bonding for the sp hybridization and part due to a decrease in the surface–C₆H₅ repulsion.

Keywords:

• DFT
• surfaces

Additional information

Notes on contributors

John W. Lawson

Mail Stop 234-1, Thermal Protection Materials Branch