Heterogeneous catalytic methods for upgrading biochemical intermediates have expanded greatly in recent years: computational modeling has been an asset in guiding the development of new renewable materials. 1,3-butadiene (BDE) is one the most important building blocks which produce a wide variety of synthetic rubbers, elastomers and polymer resins.(1) The hydrocarbon intermediate bio-BDO (hydrolysate-derived 2,3-butanediol), produced by fermentation with Zymomonas mobilison corn stover hydrolysate stands as a promising precursor to synthesize BDE. In this study we describe how computational modeling is used to guide the development of new SiO2-supported H3PO4catalysts to enable the conversion of Bio-BDO into BDE. We study all the possible reaction pathways that can take place during the catalytic process, which results crucial to explain key aspects of the product selectivity, reactivity and catalyst inhibition. Furthermore, opportunities for future catalyst development will be discussed based on the results of this experimental/computational collaboration.

Experimental and computational studies of the production of 1,3-butadiene from bio-2,3-butanediol using SiO2-supported H3PO4derivatives

2019 Fall National Meeting

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