Spatially Resolved Quantification of the Surface Reactivity of Solid Catalysts

Area of Science:

• Materials Science
• Surface Chemistry
• Computational Chemistry

Background:

• Understanding solid surface chemical reactivity is crucial for catalysis.
• Existing methods often lack precise spatial quantification of reactive sites.

Purpose of the Study:

• To introduce a novel property, Fermi softness (SF), for accurate quantification and spatial description of surface chemical reactivity.
• To demonstrate the utility of SF in identifying and characterizing reactive domains on heterogeneous surfaces.

Main Methods:

• Developed a reactivity weight function based on the Fermi level and density of states.
• Defined Fermi softness (SF) using the derivative of the Fermi-Dirac distribution function at non-zero temperatures.
• Applied SF analysis to Pt3Y(111) and MoS2 surfaces.

Main Results:

• Fermi softness (SF) accurately quantifies and spatially maps surface reactivity.
• SF analysis identified platinum sites as more reactive than yttrium sites on Pt3Y(111).
• The study revealed anisotropic reactivity at the S-dimer edge of MoS2.

Conclusions:

• Fermi softness (SF) is a significant advancement for understanding and predicting surface reactivity.
• This method has fundamental and technological implications for heterogeneous catalysis and materials design.