Mimicking Real Catalysts: Model Stepped Nickel Surfaces in Furfural Catalysis─Insights into Adsorption, Reactivity,...

Area of Science:

• Catalysis
• Surface Science
• Renewable Energy

Background:

• Sustainable manufacturing relies on efficient conversion of furanic compounds.
• Controlling selectivity in catalytic processes is crucial for producing targeted renewable chemicals.

Purpose of the Study:

• To elucidate the unique self-hydrogenation pathway of furfural to 2-methylfuran on a Ni(119) surface.
• To understand the role of surface steps and nickel carbides in governing reaction selectivity.

Main Methods:

• Utilized thermal desorption and spectroscopic measurements to analyze reaction intermediates and products.
• Employed Density Functional Theory (DFT) calculations to investigate surface interactions and reaction mechanisms.
• Investigated the influence of surface structure, specifically step sites, on catalytic activity.

Main Results:

• Identified a self-hydrogenation pathway where furfural converts to 2-methylfuran on Ni(119).
• Demonstrated that step sites act as hydrogen transfer pumps, facilitating selective hydrogenation.
• Showed that nickel carbides and surface-bound hydrogen concentration influence product selectivity through decarbonylation and hydrogenolysis.

Conclusions:

• Surface structure, particularly step sites, plays a critical role in directing furfural conversion selectivity.
• Insights from model catalysts provide a framework for designing advanced catalysts for biomass conversion.
• Optimized catalyst design based on surface structure can lead to efficient and selective biomass conversion catalysts.