Affordable Access

Publisher Website

Titanium-silicalite catalyzed epoxidation of ethylene with hydrogen peroxide. A theoretical study

Authors
Journal
Catalysis Today
0920-5861
Publisher
Elsevier
Publication Date
Volume
32
Identifiers
DOI: 10.1016/s0920-5861(96)00176-9
Keywords
  • Ts-1
  • Epoxidation
  • Theoretical Study
  • Mechanism
Disciplines
  • Chemistry
  • Physics

Abstract

Abstract Active sites in titanium silicalite (TS-1) for selective oxidation of ethylene with H 2O 2 were studied by using ab initio quantum chemical methods. Models of the active sites were energy optimised and the interaction with H 2O and H 2O 2 calculated. The binding situation of the resulting titanium hydroperoxo compounds were explained and transition states and activation energy for the epoxidation of ethylene were computed. The transition states were characterised by calculating the vibrational frequencies.

There are no comments yet on this publication. Be the first to share your thoughts.