Journal
TOPICS IN CATALYSIS
Volume 59, Issue 8-9, Pages 725-739Publisher
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-016-0546-6
Keywords
Polymerization; Ethylene; Cr; Spectroscopy; Operando; DFT
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Time-resolved operando molecular spectroscopy was applied during ethylene polymerization by supported CrOx/SiO2 catalysts to investigate the structure-activity relationships for this important industrial catalytic reaction. A combination of spectroscopic techniques (Raman, UV-Vis, XAS, DRIFTS and TPSR) during ethylene polymerization allows for the first time to monitor the molecular events taking place during activation of supported CrOx/SiO2 catalysts by ethylene and establishment of the structure-activity relationships for this reaction. Based on complementary DFT computational studies, a new initiation mechanism for ethylene polymerization is proposed. During reaction, the initial surface Cr+6Ox sites reduce to Cr+3 sites to form Cr-(CH2)(2)CH=CH2 and Cr-CH=CH2 reaction intermediates with the latter representing the catalytic active site.
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