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- aggregation classification "C3".
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2011".
- aggregation format "application/pdf".
- aggregation hasFormat 2003385.bibtex.
- aggregation hasFormat 2003385.csv.
- aggregation hasFormat 2003385.dc.
- aggregation hasFormat 2003385.didl.
- aggregation hasFormat 2003385.doc.
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- aggregation hasFormat 2003385.txt.
- aggregation hasFormat 2003385.xls.
- aggregation hasFormat 2003385.yaml.
- aggregation language "eng".
- aggregation publisher "American Chemical Society (ACS)".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Chemistry".
- aggregation title "Kinetic study of methylation reactions in zeolites".
- aggregation abstract "Catalytic methanol-to-olefin conversion (MTO) in acidic zeolites is one of the most prominent alternatives to traditional crude oil cracking processes for the production of light olefins. The underlying reaction mechanisms have been under debate for decades. [1] Theoretical modeling has proven to be an invaluable tool in unraveling the complex reaction network. The current study investigates methylation reactions of hydrocarbons present inside the zeolite pores, which are known to be the rate-determining steps in the MTO process. [2] As it is very difficult to obtain experimental kinetic data on individual reaction steps, there is an ongoing interest in accurate determination of barriers and rate constants using theoretical methods. Quantum chemical calculations on extended cluster models were used in this work to obtain reaction barriers and rate constants that are comparable to experimental data. The balance between accuracy and computational efficiency signifies this approach as an important step toward routine ab initio prediction of rate constants in heterogeneous catalysis.".
- aggregation authorList BK112097.
- aggregation aggregates 2003389.
- aggregation isDescribedBy 2003385.
- aggregation similarTo LU-2003385.