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Cluster model DFT study of lactic acid dehydration over Fe and Sn-BEA zeolite

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. | Cluster model DFT study of lactic acid dehydration over Fe and Sn-BEA zeolite Current Chemistry Letters 8 2019 187 198 Contents lists available at GrowingScience Current Chemistry Letters homepage www.GrowingScience.com Cluster model DFT study of lactic acid dehydration over Fe and Sn-BEA zeolite Izabela Czekaja and Natalia Sobuśa a Institute of Organic Chemistry and Technology Cracow University of Technology Warszawska Str. 24 31-155 Cracow Poland CHRONICLE ABSTRACT Article history This paper is interested in mechanism of lactic acid LA adsorption and dehydration into Received March 17 2019 acrylic acid AA over tin and iron beta zeolite Sn- and Fe-BEA catalysts. The electronic Received in revised form structure of clusters was calculated by ab initio density functional theory DFT method. The May 20 2019 M2Si12O39H22 hierarchical zeolite and M2Si22O64H32 ideal zeolite clusters M Al Si Sn Accepted May 28 2019 were used in the LA dehydration reaction. The stabilization of the dimeric complex M-Ob-M Available online where M Sn or Fe in the BEA ideal and hierarchical structure was investigated. Possible May 30 2019 modes of interaction of lactic acid with different cations Si Al Fe or Sn in the BEA zeolite Keywords framework as well as with added iron and tin dimers were considered. The interaction of lactic Lactic acid Acrylic acid acid was only observed above the M-Ob-M dimer. The direct mechanism of lactic acid Beta zeolite dehydration into acrylic acid was found over metal M-Ob-M dimers deposited at the BEA DFT zeolite. Dehydration Biomass 2019 by the authors licensee Growing Science Canada. 1. Introduction The urgent need for more sustainable production of chemicals from renewable feedstock like biomass have resulted in intensive research efforts in the search for novel porous nano-materials.1 Due to its ability to catalyze many types of hydrocarbon reactions and the specific structure of the active sites zeolites are ideal candidates for the production of .