Density Functional and Coupled Cluster Study on the Conversion of Ethanol to Acetaldehyde on Isolated Zinc Sites Supported on Dealuminated BEA Zeolite
Source abstract
Abstract
We present a viable mechanism for the conversion of ethanol to acetaldehyde by sustainable heterogeneous catalysis using modified zeolites. The catalytic conversion of ethanol into valuable hydrocarbon compounds is an alternative method for the production of petrochemical feedstock. Here, we calculate the reaction mechanism of the dehydrogenation of ethanol to acetaldehyde over Zn-DeAlBEA by means of density functional theory and coupled cluster calculations. In the reaction mechanisms investigated, high selectivity toward acetaldehyde instead of ethylene is observed, judged by their activation free energies. The zeolite frameworks have a stabilizing effect on all species along the reaction coordinates including intermediates and transition states. The ZnO-DeAlBEA zeolite is compared to Zn-DeAlBEA. With an additional oxygen atom at the Zn surface site, reaction barriers for the ethanol O–H bond dissociation and the acetaldehyde formation become much smaller, while the selectivity toward aldehyde is maintained.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Catalysis for Biomass Conversion · Catalytic Processes in Materials Science · Catalysis and Oxidation Reactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Division of Chemistry, Department of Physical and Material Sciences, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom 73140, Thailand
Institute of Ion Physics and Applied Physics, University of Innsbruck, Innsbruck 6020, Austria
Department of Chemical and Biomolecular Engineering, School of Energy Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21210, Thailand
Department of Materials Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21210, Thailand
Funding
Thailand Science Research and Innovation · Vidyasirimedhi Institute of Science and Technology · Ministry of Higher Education, Science, Research and Innovation, Thailand · Kasetsart University Research and Development Institute
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