Back to Search
Start Over
Complex reaction environments and competing reaction mechanisms in zeolite catalysis: insights from advanced molecular dynamics
- Source :
- CHEMISTRY-A EUROPEAN JOURNAL, Chemistry-A European Journal, Chemistry-A European Journal, 21(26), 9385-9396. Wiley-VCH Verlag
- Publication Year :
- 2015
-
Abstract
- 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 degrees 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.
- Subjects :
- Reaction mechanism
OLEFIN PROCESS
zeolites
PROTON MOBILITY
Heterogeneous catalysis
Catalysis
UV/VIS MICROSPECTROSCOPY
Molecular dynamics
Adsorption
X-RAY-DIFFRACTION
Computational chemistry
Reactivity (chemistry)
METHANOL-TO-HYDROCARBONS
Topology (chemistry)
PRODUCT SELECTIVITY
Flexibility (engineering)
AB-INITIO
Chemistry
ab initio calculations
IN-SITU
Organic Chemistry
General Chemistry
FREE-ENERGY
molecular dynamics
heterogeneous catalysis
olefins
THERMAL-EXPANSION
Subjects
Details
- Language :
- English
- ISSN :
- 09476539
- Database :
- OpenAIRE
- Journal :
- CHEMISTRY-A EUROPEAN JOURNAL, Chemistry-A European Journal, Chemistry-A European Journal, 21(26), 9385-9396. Wiley-VCH Verlag
- Accession number :
- edsair.doi.dedup.....0754f5fe187c2c87cda3e74ca1125b1d