(173m) Furfural Conversion over Transition Metal Carbides in the Condensed Phase
AIChE Annual Meeting
2022
2022 Annual Meeting
Catalysis and Reaction Engineering Division
Poster Session: Catalysis and Reaction Engineering (CRE) Division
Wednesday, November 16, 2022 - 3:30pm to 5:00pm
Furfural is a versatile platform chemical that can be converted into a wide variety of C5 chemicals.
Transition metal carbides are an attractive catalyst for the conversion of furfural. In particular, molybdenum carbides (Mo2C)are oxophilic, making them a suitable catalyst for the hydrodeoxygenation of furfural into 2-methylfuran or the reduction of furfural to furfuryl alcohol.
While there is an abundance of theoretical and experimental research on the gas phase conversion of furfural into various products in heterogeneous catalysis, literature on the conversion of furfural in the condensed phase is scarce. It is known that solvothermal conditions can influence reaction pathways and binding modes in heterogeneous catalysis. Therefore, in this computational study, we use ab initio molecular dynamics (AIMD) to study the conversion of furfural in the presence of water, methanol, and cyclohexane over α-Mo2C and β-Mo2C.
Metadynamics is used to estimate the binding energy of furfural in the presence of solvent, as well as used to explore possible reaction pathways.
Current work suggests that the choice of XC functional used in the DFT calculations plays a role in which products are observed in the reaction pathways.
Transition metal carbides are an attractive catalyst for the conversion of furfural. In particular, molybdenum carbides (Mo2C)are oxophilic, making them a suitable catalyst for the hydrodeoxygenation of furfural into 2-methylfuran or the reduction of furfural to furfuryl alcohol.
While there is an abundance of theoretical and experimental research on the gas phase conversion of furfural into various products in heterogeneous catalysis, literature on the conversion of furfural in the condensed phase is scarce. It is known that solvothermal conditions can influence reaction pathways and binding modes in heterogeneous catalysis. Therefore, in this computational study, we use ab initio molecular dynamics (AIMD) to study the conversion of furfural in the presence of water, methanol, and cyclohexane over α-Mo2C and β-Mo2C.
Metadynamics is used to estimate the binding energy of furfural in the presence of solvent, as well as used to explore possible reaction pathways.
Current work suggests that the choice of XC functional used in the DFT calculations plays a role in which products are observed in the reaction pathways.