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Aqueous phase dehydration of 1‐propanol over H‐ZSM‐5 zeolite was investigated using density functional theory (DFT) calculations. The water molecules in the zeolite pores prefer to aggregate via the hydrogen bonding network and be protonated at the Brønsted acidic sites (BAS). Two typical configurations, i.e., dispersed and clustered, of water molecules were identified by ab initio molecular dynamics...
The catalytic hydrodeoxygenation of C 3 alcohols (1- and 2-propanol, 1,2- and 1,3-propanediol, and glycerol) on Pt/Al 2 O 3 has been mechanistically explored in the aqueous phase. Dehydrogenation on Pt and dehydration on alumina are the main elementary reaction pathways. In water, carbon–carbon bond cleavage for alcohols with terminal hydroxyl groups occurs via decarbonylation...
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