Catalytic activity of titanium silicalites - a DFT study

G.N. Vayssilov, R.A. Santen, van

Research output: Contribution to journalArticleAcademicpeer-review

71 Citations (Scopus)

Abstract

A theoretical study of the catalytic activation of hydrogen peroxide on titanium silicalites is presented. Calculations for several peroxide adsorption structures show that the interaction is weak. Formation of cyclic complexes between deprotonated peroxide and solvent molecules or with a silanol group is highly endothermic (more than 90 kJ/mol). The energy barrier of activation for ethene epoxidation with nondissociatively adsorbed peroxide is 83 kJ/mol with hydrogen peroxide over titanium silicalite. This energy is lower than the energy for peroxide deprotonation and implies that O–H bond cleavage during peroxide adsorption on titanium clusters is not necessary.
Original languageEnglish
Pages (from-to)170-174
Number of pages5
JournalJournal of Catalysis
Volume175
Issue number2
DOIs
Publication statusPublished - 1998

Fingerprint Dive into the research topics of 'Catalytic activity of titanium silicalites - a DFT study'. Together they form a unique fingerprint.

Cite this