CO adsorption on a Au/Ni(111) surface alloy-a DFT study.

Area of Science:

• Surface Science
• Materials Science
• Computational Chemistry

Background:

• Understanding the behavior of adsorbed molecules on metal surfaces is crucial for catalysis and materials design.
• Nickel-based alloys are widely used in various catalytic applications.
• The influence of alloying elements on surface properties requires detailed investigation.

Purpose of the Study:

• To investigate the adsorption of carbon monoxide (CO) on a gold/nickel(111) (Au/Ni(111)) surface alloy.
• To compare the CO adsorption behavior on the surface alloy with that of a pure Ni(111) surface and a surface with a single gold adatom.

Main Methods:

• Utilizing ab initio density-functional theory (DFT) calculations.
• Simulating the electronic structure and adsorption energies of CO on the Au/Ni(111) surface alloy.

Main Results:

• A gold impurity on Ni(111) binds CO significantly weaker compared to a pure Ni(111) surface.
• The reduction in CO adsorption energy is highly localized around the gold impurity.
• The presence of the gold impurity does not affect CO adsorption on distant Ni sites.

Conclusions:

• The study highlights the specific and localized electronic effects of gold impurities on CO adsorption on Ni(111).
• These findings have implications for designing nickel-based catalysts with controlled surface compositions.
• The localized nature of the effect suggests potential for fine-tuning catalytic activity by controlling impurity distribution.