Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis
The γ-valero-lactone (GVL), a potential ‘green’ candidate for the production of liquid alkanes for transportation fuels, can be obtained by the hydrogenation of levulinic acid, a primary decomposition product of hexoses. On the search for the application of a bifunctional catalyst, we have identified that the versatile Shvo catalyst can be used to transfer the hydrogen required for the reduction of levulinic acid to GVL through a 2-hydroxy-pentanoic acid (2HP) intermediate. Density functional studies (DFT) have been employed here to compute the energetics for the conversion of levulinic acid to GVL. Additionally, we have investigated the potential application of an iron-based congener to replace the conventional Shvo catalyst due to its natural abundance and cost effectiveness.
- Research Organization:
- Energy Frontier Research Centers (EFRC) (United States). Institute for Atom-efficient Chemical Transformations (IACT)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 1066983
- Journal Information:
- Chem. Phys. Lett., Vol. 541; Related Information: IACT partners with Argonne National Laboratory (lead); Brookhaven National Laboratory; Northwestern University; Purdue University; University of Wisconsin at Madison
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ketonization of levulinic acid and γ-valerolactone to hydrocarbon fuel precursors
Theoretical studies for the formation of γ-valero-lactone from levulinic acid and formic acid by homogeneous catalysis