Simulated 13c Chemical Shifts Used to Investigate Zeolite Catalysis

22 Pages Posted: 24 Aug 2023

See all articles by Stefan Adrian Nastase

Stefan Adrian Nastase

affiliation not provided to SSRN

Yiru Ye

Wuhan University

Teng Li

affiliation not provided to SSRN

Sang-Ho Chung

King Abdullah University of Science and Technology (KAUST)

Javier Ruiz-Martinez

King Abdullah University of Science and Technology (KAUST)

Abhishek Dutta Chowdhury

Wuhan University

Luigi Cavallo

King Abdullah University of Science and Technology (KAUST)

Abstract

Zeolites have been successfully applied on a wide range of reaction processes (Methanol to Hydrocarbons, Fluid Catalytic Cracking, etc) and continue to attract academic and industrial investigations. Understanding of the reaction mechanisms involved in zeolite catalysis has been a long standing issue due to the wide range of intermediates and products involved, which has hindered the industrial implementation of these materials. Thus, in order to determine and discriminate between each type of compound involved in the complex reaction mixture, computational simulations have been applied to analyse the 13C chemical shifts of a wide range of known or proposed intermediates and products. The first part of this study focuses on calculating the 13C chemical shifts of C1-C3 compounds commonly part of the reactant feed, comparing the results of mobile versus immobile states and determining which compounds could have their 13C chemical shifts superimposed over others. The second part focuses on C4-C6 olefins, analysing the differences stemming from: position of double bond, ramified structure, mobile and chemical state. Finally, the third part translates the same approach from the olefins study on aromatic derivatives.

Keywords: zeolite catalysis, 13C chemical shifts of oxygenates and olefins, mobile or immobile species

Suggested Citation

Nastase, Stefan Adrian and Ye, Yiru and Li, Teng and Chung, Sang-Ho and Ruiz-Martinez, Javier and Chowdhury, Abhishek Dutta and Cavallo, Luigi, Simulated 13c Chemical Shifts Used to Investigate Zeolite Catalysis. Available at SSRN: https://ssrn.com/abstract=4551023 or http://dx.doi.org/10.2139/ssrn.4551023

Stefan Adrian Nastase (Contact Author)

affiliation not provided to SSRN ( email )

No Address Available

Yiru Ye

Wuhan University ( email )

Wuhan
China

Teng Li

affiliation not provided to SSRN ( email )

No Address Available

Sang-Ho Chung

King Abdullah University of Science and Technology (KAUST) ( email )

Thuwal 23955- 6900
Thuwal, 4700
Saudi Arabia

Javier Ruiz-Martinez

King Abdullah University of Science and Technology (KAUST) ( email )

Thuwal 23955- 6900
Thuwal, 4700
Saudi Arabia

Abhishek Dutta Chowdhury

Wuhan University ( email )

Wuhan
China

Luigi Cavallo

King Abdullah University of Science and Technology (KAUST) ( email )

Thuwal 23955- 6900
Thuwal, 4700
Saudi Arabia

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