Microcalorimetric, FTIR, and DFT studies of the adsorption of isobutene on silica

摘要

Microcalorimetric measurements, infrared spectroscopic studies (FTIR), and quantum-chemical calculations based on den- sity-functional theory (DFT) were made of the interactions of isobutene with silica at 300 K. On the basis of DFT calculations and FTIR sepctra, most of isobutene adsorbs reversibly on silica at 300 K, involving the interaction of the π-bodnd with hydroxyl groups On the surface. The average energy of these interactions is ～45 kJ/mol at a surface coverage of ～400 μmol of isobutene per gram of Silica.