Image Reference: Mellmer, M. A.; Sanpitakseree, C.; Demir, B.; Ma, K.; Elliott, W. A.; Bai, P.; Johnson, R. L.; Walker, T. W.; Shanks, B. H.; Rioux, R. M.; Neurock, M.; Dumesic, J. A. Nat. Commun. 2019, 10 (1), 1132.
The use of solvents in chemical transformation processes is ubiquitous. Thus, it is of utmost importance to understand the role of the environment in promoting or inhibiting catalytic phenomena through the formation and evolution of local environments with unique behavior different from the bulk phase. Specifically for biomass conversions, their catalytic conversion into liquid fuels involves a sequence of oxygen removal steps such as dehydration, hydrogenolysis, decarboxylation, and decarbonylation. Experimental data suggests that acid-catalyzed dehydration of biomass in liquid phase often shows improved catalytic activities and selectivities in polar aprotic solvents over reaction in polar protic solvents. We employ Ab initio molecular dynamics (AIMD) simulations to investigate in the effects of polar aprotic solvent/water mixtures and anions on dehydration reactions of biomass-derived compounds.
