Partial oxidation of propylene catalyzed by VO3 clusters: a density functional theory study

Area of Science:

• Catalysis
• Computational Chemistry
• Materials Science

Background:

• Partial oxidation of propylene is a crucial industrial process.
• Understanding reaction mechanisms at the molecular level is key to catalyst design.
• Vanadium oxide clusters are relevant models for heterogeneous catalysts.

Purpose of the Study:

• To investigate the partial oxidation of propylene over neutral VO3 clusters using DFT.
• To elucidate reaction pathways, energy barriers, and product formation.
• To explore VO3 regeneration mechanisms.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Simulations focused on neutral VO3 clusters.
• Reaction pathways and free energy barriers were analyzed.

Main Results:

• C=C bond cleavage products form barrierlessly at room temperature.
• Hydrogen transfer products have small to tiny overall free energy barriers.
• VO3 regeneration via O2 reaction yields acetaldehyde, water, and CO2 as favored products.

Conclusions:

• DFT results align with experimental observations for propylene oxidation.
• The study provides insights into gas-phase cluster catalysis relevant to condensed-phase systems.
• Identified reaction channels and products inform catalyst development.