期刊
JOURNAL OF CATALYSIS
卷 340, 期 -, 页码 227-235出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcat.2016.05.018
关键词
Molecular dynamics; Zeolites; Catalysis; Density functional theory; Adsorption
资金
- Fund for Scientific Research - Flanders (FWO)
- Research Board of Ghent University (BOF)
- BELSPO in the frame of IAP/7/05
- fund for Scientific Research Flanders (FWO)
- European Union's Horizon research and innovation programme (consolidator ERC grant) [647755]
- Hercules foundation
- Flemish Government - department EWI
- European Research Council (ERC) [647755] Funding Source: European Research Council (ERC)
Adsorption of linear pentenes in H-ZSM-5 at 323 K is investigated using contemporary static and molecular dynamics methods. A physisorbed complex corresponding to free pentene, a pi-complex and a chemisorbed species may occur. The chemisorbed species can be either a covalently bonded alkoxide or an ion pair, the so-called carbenium ion. Without finite temperature effects, the pi-complex is systematically slightly more bound than the chemisorbed alkoxide complex, whereas molecular dynamics calculations at 323 K yield an almost equal stability of both species. The carbenium ion was not observed during simulations at 323 K. The transformation from the pi-complex to the chemisorbed complex is activated by a free energy in the range of 33-42 kJ/mol. Our observations yield unprecedented insights into the stability of elusive intermediates in zeolite catalysis, for which experimental data are very hard to measure. (C) 2016 Elsevier Inc. All rights reserved.
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