Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation

Area of Science:

• Materials Science
• Catalysis
• Surface Chemistry

Background:

• Traditional catalysis relies on altering intrinsic catalyst properties.
• Extrinsic strategies offer novel ways to regulate catalytic performance.
• Molecular behavior changes significantly in confined spaces.

Purpose of the Study:

• To investigate the effect of spatial confinement on acetylene hydrogenation selectivity.
• To explore the use of 2D materials on Pd(111) for catalytic control.
• To demonstrate a novel extrinsic method for enhancing catalytic selectivity.

Main Methods:

• First-principles calculations were employed.
• The study focused on acetylene hydrogenation over Pd(111) with intercalated 2D monolayers.
• Analysis of adsorption energies and reaction energy profiles was performed.

Main Results:

• Spatial confinement within the sub-nanospace significantly improved selectivity.
• Overhydrogenation to ethane was effectively suppressed.
• Catalytic properties were tunable via adsorbate coverage and monolayer strain.

Conclusions:

• Spatial confinement is a viable extrinsic strategy for selective acetylene hydrogenation.
• The strategy is incompatible with single-atom catalysis due to accessibility issues.
• This work provides new insights for designing high-performance catalysts.