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

Activated carbon (AC)-based materials have shown promising performance in carbon capture, offering low cost and sustainable sourcing from abundant natural resources. Despite ACs growing as a new class of materials, theoretical guidelines for evaluating their viability in carbon capture is a crucial research gap. We address this gap by developing a comprehensive set of criteria that underpin the success and scalability of AC-based materials. The most critical performance parameter is the CO2 adsorption energy, where an optimal range (-0.41 eV) ensures efficiency between adsorption and desorption. Additionally, we consider thermal stability and defect sensitivity to ensure consistent performance in varying conditions. Further, selectivity and capacity play significant roles due to external variables such as partial pressure of CO2 and other ambient air gasses (N2, H2O, O2), bridging the gap between theory and reality. We provide actionable examples by narrowing down our options to methylamine and pyridine grafted graphene.