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 are a crucial research gap. We address this gap by
developing a hierarchical guideline, based on fundamental gas–solid
interaction strength, that underpins the success and scalability of
AC-based materials. The most critical performance indicator is the
CO
2
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 under varying conditions. Further, selectivity and capacity
play significant roles due to external variables such as partial pressure
of CO
2
and other ambient air gases (N
2
, H
2
O, O
2
), bridging the gap between theory and reality.
We provide actionable examples by narrowing our options to methylamine-
and pyridine-grafted graphene.