Solvent structure effect on the formation of oxidation active species over TS-1

Abstract

In order to elucidate the effect of solvent structure on the formation of oxidation active species over TS-1, the stability of Ti-H₂O₂-solvent clusters, which are expected to be the precursor of oxidation active species, was estimated by means of the density functional theory calculation. The order of the stability, Ti-H₂0₂- CH₃OH>Ti-H₂O₂-C₂H₅OH>Ti-H₂O₂-C₃H₇OH, was in agreement with that of the yield of hydroquinone and catechol for 3h in these solvent, 20.2% (CH₃OH)>6.3% (C₂H₅OH)>1.4% (C₃H₇OH). These results suggest that the co-adsorbed solvent affects the stability of H₂O₂ adsorption on Ti, and consequently determines the reaction rate.