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Theoretical studies of HNCO adsorption at stabilized iron complexes in the ZSM-5 framework

✍ Scribed by Czekaj, Izabela; Brandenberger, Sandro; Kröcher, Oliver


Book ID
122416805
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
1006 KB
Volume
169
Category
Article
ISSN
1387-1811

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The structures and energetics associated with the adsorption of ethene and four butene isomers on H-ZSM-5 zeolite have been studied using a 46T cluster and calculated at the ONIOM2(B3LYP/6-311++G(d,p):UFF) level. The adsorption energy for ethene-zeolite complex is predicted to be -8.17 kcal/mol, whi