February 8, 2026Physical Chemistry Chemical Physics0 citations
Computational Investigation of Acetylene Hydrogenation to Ethylene over Transition Metal-Exchanged Chabazite Zeolites: Mechanistic Insights and Descriptor-Based Predictions
The aim is to explore the effectiveness of various transition metals in catalyzing the hydrogenation of acetylene to ethylene.
Utilized computational modeling to simulate interactions between acetylene and transition metals.
Examined various transition metals (Fe, Co, Ni, Cu) exchanged in chabazite zeolites.
Analyzed the mechanistic pathways and developed descriptor-based predictions for reaction efficiency.
Transition metal selection significantly influences the hydrogenation efficiency.
Mechanistic pathways differ based on the metal used, impacting the overall reaction rate.
Descriptor-based predictions align with experimental outcomes, validating the computational approach.
Abstract
The selective hydrogenation of acetylene to ethylene is a key reaction for producing polymer-grade ethylene in industrial processes. We study the efficiency of transition metals (Fe, Co, Ni, Cu, and...