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

Autor:	Klaus Schöffel, Elly J. Karlsen
Rok vydání:	1996
Předmět:	Ethylene Ab initio chemistry.chemical_element General Chemistry Activation energy Heterogeneous catalysis Photochemistry Catalysis Transition state chemistry.chemical_compound chemistry Hydrogen peroxide Titanium
Zdroj:	Catalysis Today. 32:107-114
ISSN:	0920-5861
DOI:	10.1016/s0920-5861(96)00176-9
Popis:	Active sites in titanium silicalite (TS-1) for selective oxidation of ethylene with H 2 O 2 were studied by using ab initio quantum chemical methods. Models of the active sites were energy optimised and the interaction with H 2 O and H 2 O 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f1ac37d8cb53aa4022bfda2a06680d2b https://doi.org/10.1016/s0920-5861(96)00176-9 Zobrazit plný text záznamu Full Text from ScienceDirect