(560ih) Catalyst Design for Glycerol Valorization through Data Science, First Principles Modeling, and Experimental Verification | AIChE

(560ih) Catalyst Design for Glycerol Valorization through Data Science, First Principles Modeling, and Experimental Verification

Authors 

Li, S. - Presenter, Shanghai Advanced Research Institute
Renewable carbon resources such as biomass and carbon dioxide are perceived to play an increasing role for the industrial production of fuels and chemicals. However, great challenges are faced in the valorization of these renewable carbon resources. For biomass valorization, the challenge is to efficiently utilize its highly functional form in the production of the target fuel or chemical. Despite the significant advances in the past few decades, there remains a great need for the discovery of more efficient catalysts and reaction processes for biomass valorization. Building on our recent mechanistic and experimental investigations on glucose conversion via pyrolysis and catalysis (1-3), here we apply data science analysis, first principles simulations, and catalyst synthesis, characterization, evaluation and optimization to design a Pt/WOx-based heterogeneous catalyst for the efficient hydrodeoxygenation (HDO) of glycerol into 1,3-propane diol (1,3-PDO). Data science analysis shows the importance of both oxophilicity and reducibility; mechanistic studies reveal the importance of the Pt/WOx interface in the selective cleavage of the β-C-OH bond and in achieving the kinetic control of the HDO reaction; and experiments identify a promising zeolite-supported Pt/WOx catalyst for the selective conversion of glycerol to 1,3-PDO. Our integrated studies show the promise of combining data science, modeling and experiment in industrial catalyst design for biomass valorization.

1. Bao, L. et al, ChemSusChem 2017, 10, 3040-3043.

2. Tan, Z. et al, Appl. Catal. A 2018, 560, 28-36.

3. Sun, Y. et al, unpublished work.