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π Molecular Orbitals of 1,3-Butadiene

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Acetylene Semihydrogenation over Pd-Bi Intermetallic Compounds: A DFT Combined with Microkinetic Modeling Study.

Bing-Bing Li¹, Hong-Yan Ma¹, Gui-Chang Wang²

¹Tianjin RenAi College, Tianjin 301636, China.

Langmuir : the ACS Journal of Surfaces and Colloids

|August 28, 2024

Summary

Adding bismuth (Bi) to palladium (Pd) catalysts enhances selectivity and stability in acetylene semihydrogenation. Density functional theory and microkinetic modeling reveal Bi modifies electronic properties, weakening intermediate adsorption and improving ethylene selectivity.

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Published on: June 24, 2022

Area of Science:

Catalysis
Materials Science
Surface Chemistry

Background:

Acetylene semihydrogenation is crucial but challenging due to selectivity and stability issues with pure palladium (Pd) catalysts.
Palladium-bismuth (Pd-Bi) bimetallic compounds exhibit improved catalytic performance and long-term stability, yet their reaction mechanism remains unclear.

Purpose of the Study:

To elucidate the acetylene semihydrogenation mechanism on Pd(100), Pd3Bi1(100), and Pd1Bi1(100) surfaces.
To understand the role of bismuth (Bi) in modifying catalyst activity and selectivity.
To establish a relationship between surface electronic properties and catalytic outcomes.

Main Methods:

Density Functional Theory (DFT) calculations were employed to model the reaction pathways.
Microkinetic modeling was utilized to simulate the overall reaction kinetics.
Surface d-band center (εd) calculations were performed to analyze electronic effects.

Main Results:

Bismuth addition lowers the surface d-band center (εd), weakening intermediate adsorption strength.
Ethylidyne (CCH3) formation is hindered on Pd-Bi alloys due to the lack of continuous Pd surface sites.
Weakly bonded ethylene on Pd-Bi alloys contributes to high selectivity, despite ethylidyne's deactivating steric effect.

Conclusions:

The study establishes a correlation between the surface d-band center (εd) and catalyst activity/selectivity in acetylene semihydrogenation.
Palladium-bismuth alloys offer a promising strategy for designing highly selective and stable hydrogenation catalysts.
Understanding the electronic and steric effects of bismuth is key for future catalyst design.