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• W4308266186 abstract "Biomaterials processing has become increasingly important in the chemical industry. Identification and optimization of processes to facilitate biomass conversion is therefore recognized as being of great importance. Carboxylic acids derived from biomaterials are important building blocks that can be used in a wide variety of industrial applications. As such, methods to process them in an efficient and cost-effective manner are highly desirable. In this study we report the use of theoretical methods to explore the catalytic conversion of acetic acid to acetone on the zeolite H-ZSM5. We have employed a 46T DFT cluster model to explore mechanistic proposals reported in the literature. We investigate the relative energetics associated with the formation of the proposed intermediates, including acyl-zeolite complexes, enols, acylium cations, ketenes, anhydrides, and beta-keto acids, that could potentially connect acetic acid to the desired product, acetone. This assessment would allow us to identify the most probable mechanism connecting the reactant to products. We predict a low energy pathway starting with the generation of a surface acyl, followed by an anhydride, with the rate determining step involving methyl group migration. The reaction is predicted to be bi-molecular and involves C-C bond formation, in line with proposals based on isotopic labelling experiments." @default.
• W4308266186 created "2022-11-09" @default.
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• W4308266186 date "2022-12-01" @default.
• W4308266186 modified "2023-10-03" @default.
• W4308266186 title "DFT Investigation of the catalytic conversion of acetic acid to acetone on the zeolite H-ZSM5" @default.
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• W4308266186 doi "https://doi.org/10.1016/j.mcat.2022.112782" @default.
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