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Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics
Author(s) -
De Wispelaere Kristof,
Ensing Bernd,
Ghysels An,
Meijer Evert Jan,
Van Speybroeck Veronique
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201500473
Subject(s) - zeolite , reaction dynamics , catalysis , molecular dynamics , dynamics (music) , chemistry , computer science , computational chemistry , psychology , molecule , organic chemistry , pedagogy
The methanol‐to‐olefin process is a showcase example of complex zeolite‐catalyzed chemistry. At real operating conditions, many factors affect the reactivity, such as framework flexibility, adsorption of various guest molecules, and competitive reaction pathways. In this study, the strength of first principle molecular dynamics techniques to capture this complexity is shown by means of two case studies. Firstly, the adsorption behavior of methanol and water in H‐SAPO‐34 at 350 °C is investigated. Hereby an important degree of framework flexibility and proton mobility was observed. Secondly, the methylation of benzene by methanol through a competitive direct and stepwise pathway in the AFI topology was studied. Both case studies clearly show that a first‐principle molecular dynamics approach enables unprecedented insights into zeolite‐catalyzed reactions at the nanometer scale to be obtained.