O-Th-408-16 Theoretical Study of 4-(Hydroxymethyl)Benzoic Acid Synthesis from Ethylene and 5-(Hydroxymethyl)Furoic Acid Catalyzed By Sn-BEA

Thursday, June 18, 2015: 4:00 PM
408-410 (Lawrence Convention Center)
Yi-Pei Li, Martin Head-Gordon and Alexis T. Bell, University of California at Berkeley, USA.
The present DFT study reports the results of a detailed investigation of the mechanism as well as insights into catalytic activities for the formation of HMBA from ethylene and HMFA catalyzed by Sn-BEA, a process which enables the production of 100% biomass-derived PTA.

Extended Abstracts:

See more of: Kinetics, and reaction pathways
See more of: Catalyst Modelling and Simulation
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