Van der Waals interactions determine selectivity in catalysis by metallic gold

Area of Science:

• Heterogeneous catalysis
• Surface chemistry
• Computational chemistry

Background:

• Catalyst selectivity relies on optimizing reactive intermediate concentrations.
• Species competing for binding sites have concentrations dictated by relative binding strengths.
• Understanding intermediate stability is crucial for designing selective catalytic processes.

Purpose of the Study:

• Develop a general framework for predicting the relative stability of organic intermediates.
• Investigate oxygen-assisted reactions on metallic gold.
• Demonstrate the role of weak interactions in determining reaction selectivity.

Main Methods:

• Combining theoretical calculations with experimental data.
• Analyzing van der Waals interactions between intermediates and metallic gold surfaces.
• Developing a predictive model for intermediate stability.

Main Results:

• Van der Waals interactions, though weak, are critical in determining the relative stabilities of organic intermediates.
• Established a direct link between intermediate stability and reaction selectivity.
• Validated the predictive framework for oxygen-assisted reactions on gold.

Conclusions:

• Weak interactions play a pivotal role in dictating reaction selectivity in catalysis.
• The developed framework has broad applicability for predicting intermediate stability on various metal catalysts.
• This work highlights the importance of including van der Waals forces in computational models for catalysis research.