Understanding Single-Atom Catalysis in View of Theory

Area of Science:

• Catalysis
• Materials Science
• Computational Chemistry

Background:

• Single-atom catalysts (SACs) have emerged as a significant area of research in the past decade.
• Their potential applications in various reactions are being intensively investigated.
• Precise synthesis and understanding of SACs are essential for optimizing catalytic performance.

Purpose of the Study:

• To summarize theoretical advancements in understanding single-atom catalysis.
• To highlight the unique aspects and phenomena associated with SACs in theoretical investigations.
• To provide insights for future theoretical studies on SACs.

Main Methods:

• Comparison of experimental data with simulation results for local structure determination of SACs.
• Investigation of catalytic mechanisms, including multiadsorption, synergetic effects, and dynamic evolutions.
• Development of theoretical criteria for designing SACs.

Main Results:

• Theoretical investigations play a vital role in identifying active sites and elucidating catalytic mechanisms.
• Distinct catalytic mechanisms arise from multiadsorption, synergetic effects, and dynamic evolutions in SACs.
• Progress has been made in establishing structure-activity relationships and proposing design criteria for SACs.

Conclusions:

• Theoretical studies are indispensable for comprehending the complexities of single-atom catalysis.
• Further theoretical exploration is needed to fully harness the potential of SACs.
• This perspective aims to stimulate deeper theoretical inquiry into SACs.