Cluster model DFT study of lactic acid dehydration over Fe and Sn-BEA zeolite
Authors:
- Izabela Czekaj,
- Natalia Sobuś
Abstract
This paper is interested in mechanism of lactic acid (LA) adsorption and dehydration into acrylic acid (AA) over tin and iron beta zeolite (Sn- and Fe-BEA) catalysts. The electronic structure of clusters was calculated by ab initio density functional theory (DFT) method. The M2Si12O39H22 (hierarchical zeolite) and M2Si22O64H32 (ideal zeolite) clusters (M=Al, Si, Sn) were used in the LA dehydration reaction. The stabilization of the dimeric complex M-Ob-M (where M= Sn or Fe) in the BEA, ideal and hierarchical structure, was investigated. Possible modes of interaction of lactic acid with different cations (Si, Al, Fe or Sn) in the BEA zeolite framework as well as with added iron and tin dimers were considered. The interaction of lactic acid was only observed above the M-Ob-M dimer. The direct mechanism of lactic acid dehydration into acrylic acid was found over metal M-Ob-M dimers deposited at the BEA zeolite.
- Record ID
- CUT31a49737a7c548ee94635ec9730e036a
- Publication categories
- ;
- Author
- Journal series
- Current Chemistry Letters, ISSN 1927-7296, e-ISSN 1927-730X
- Issue year
- 2019
- Vol
- 8
- No
- 4
- Pages
- 187-198
- Other elements of collation
- rys.; tab.; Bibliografia (na s.) - 195-198; Bibliografia (liczba pozycji) - 51; Oznaczenie streszczenia - Abstr.; Numeracja w czasopiśmie - Vol. 8, Iss. 4
- Keywords in English
- Lactic acid, Acrylic acid, Beta zeolite, DFT, Dehydration, Biomass
- DOI
- DOI:10.5267/j.ccl.2019.005.002 Opening in a new tab
- URL
- http://growingscience.com/beta/ccl/3251-cluster-model-dft-study-of-lactic-acid-dehydration-over-fe-and-sn-bea-zeolite.html Opening in a new tab
- Language
- eng (en) English
- License
- Score (nominal)
- 40
- Publication indicators
- = 1
- Uniform Resource Identifier
- https://cris.pk.edu.pl/info/article/CUT31a49737a7c548ee94635ec9730e036a/
- URN
urn:pkr-prod:CUT31a49737a7c548ee94635ec9730e036a
* presented citation count is obtained through Internet information analysis, and it is close to the number calculated by the Publish or PerishOpening in a new tab system.