Interface-confined triangular FeO_x nanoclusters on Pt(111)

Area of Science:

• Surface Science
• Materials Science
• Catalysis

Background:

• Bimetallic catalysts under oxidizing conditions often feature metal oxide nanoclusters (NCs) on metal surfaces.
• These NCs exhibit unique properties distinct from bulk materials, impacting catalytic performance.

Purpose of the Study:

• To investigate the atomic and electronic structures of iron oxide (FeOₓ) nanoclusters on a platinum (Pt(111)) surface.
• To understand how NC size, composition (Fe/O ratio), and edge termination influence structure.
• To elucidate the interaction between FeOₓ NCs and the Pt(111) support.

Main Methods:

• Utilized density functional theory (DFT) calculations.
• Modeled triangular FeOₓ nanoclusters on Pt(111) with sizes from ~0.3 nm to ~2.2 nm.

Main Results:

• The lattice structure of supported FeOₓ NCs varies with size, Fe/O ratio, and edge termination.
• A strong FeOₓ-Pt interaction leads to heterogeneous atomic and electronic structures within the NCs.
• Most iron atoms preferentially adsorb at threefold hollow sites on the Pt(111) surface.

Conclusions:

• Identified catalytically active sites on supported FeOₓ nanoclusters.
• Provides insights for designing highly active and stable oxide nanocatalysts for reactive environments.