State-Of-The-Art Structural Regulation Methods and Quantum Chemistry for Carbon-Based Single-Atom Catalysts in...

Area of Science:

• Environmental Chemistry
• Catalysis Science
• Materials Science

Background:

• Advanced oxidation processes (AOPs) using carbon-based single-atom catalysts (SACs) are promising for water treatment due to their high efficiency and resistance to interference.
• Current research often focuses on SAC performance, neglecting a deep understanding of catalytic regulation via molecular interactions.
• A micro-level mechanistic interpretation is needed to fully understand and optimize SAC-AOP systems.

Purpose of the Study:

• To provide a micro-level understanding of catalytic mechanisms in SAC-AOPs for water treatment.
• To elucidate the role of molecular interactions in regulating catalytic activity.
• To guide the rational design of SAC-AOP systems by exploring the intricate relationships between oxidants, catalysts, and pollutants.

Main Methods:

• Summarizing fundamental quantum chemistry theories for mechanism interpretation and prediction in molecular-oxidation systems.
• Analyzing oxidation pathways of common oxidants.
• Discussing state-of-the-art regulation methods, focusing on molecular interactions and pollutant effects.

Main Results:

• Basic quantum chemistry principles are presented as tools for interpreting SAC-AOP mechanisms.
• Oxidation pathways and regulatory methods involving molecular interactions are detailed.
• Insights into the "oxidant-catalyst-pollutants" interplay are offered for molecular-level system construction.

Conclusions:

• A deeper understanding of molecular interactions is crucial for advancing SAC-AOP technology in water treatment.
• This review highlights the pivotal role of micro-insights in designing effective SAC-AOP systems.
• Addressing challenges in catalytic system design and investigation methods will promote the large-scale application of SACs-based AOPs.