Carbon Capture: Theoretical Guidelines for Activated Carbon-Based CO₂ Adsorption Material Evaluation

Area of Science:

• Materials Science
• Chemical Engineering
• Environmental Science

Background:

• Activated carbon (AC)-based materials are cost-effective and sustainable for carbon capture.
• A lack of theoretical guidelines hinders the evaluation and scalability of AC materials for CO2 capture.

Purpose of the Study:

• To develop a hierarchical guideline for assessing the viability of AC materials in carbon capture.
• To establish theoretical frameworks for predicting the performance of AC-based carbon capture systems.

Main Methods:

• Developed a guideline based on fundamental gas-solid interaction strength.
• Identified CO2 adsorption energy as a critical performance indicator with an optimal range of -0.41 eV.
• Considered thermal stability, defect sensitivity, selectivity, and capacity for real-world conditions.

Main Results:

• An optimal CO2 adsorption energy of -0.41 eV is crucial for efficient adsorption and desorption.
• Thermal stability and defect tolerance are essential for consistent performance.
• Selectivity and capacity are vital for practical applications, considering factors like CO2 partial pressure and other gases.

Conclusions:

• The developed guideline provides a theoretical basis for selecting and optimizing AC materials for carbon capture.
• Methylamine- and pyridine-grafted graphene were identified as promising candidates based on the guideline.
• This research bridges the gap between theoretical material properties and practical carbon capture scalability.