Project Number: 3620-41000-153-02
Project Type: Specific Cooperative Agreement

Start Date: Sep 01, 2012
End Date: Aug 30, 2015

Objective:
Develop an understanding of the catalyst characteristics that correlate to the linear/ring ratio in the dehydration of 1,2,6-hexanetriol, and a mechanistic model for the 1,2,6-hexanetriol dehydration reaction to determine the key step(s) that dictate this selectivity. Extend the dehydration experiments to other polyhydroxylated reactants, and develop an overarching framework for how polyhydroxylated reactants dehydrate as a function of key catalyst characteristics.

Approach:
Screen catalysts in which hydrogenation metals and acid groups are both present to determine the extent to which we can manipulate the linear/ring ratio in the dehydration of 1,2,6-hexanetriol. Additionally, we plan to examine some metal oxide materials. Simultaneously, we will initiate an ab initio computational study to understand the energetics of the possible competing dehydration pathways. Once we have established the key chemistry rules dictating how catalysts can manipulate the relative linear/ring selectivity, we will extend the experimental portion of the work to examine a broader class of polyhydroxylated molecules.