Multiscale analysis of CO adsorption mechanisms on porous carbon: An investigation into the impact of intrinsic defects and pore size.

Porous carbon adsorption represents a critical component of CCUS technologies, with microporous structures playing an essential role in CO capture. The preparation of porous carbon introduces intrinsic defects, making it essential to consider both pore size and these defects for a comprehensive understanding of the CO adsorption mechanism. This study investigates the mechanisms of CO adsorption influenced by intrinsic defects and pore size using multiscale methods, incorporating experimental validation, Grand Canonical Monte Carlo simulations, and Density Functional Theory simulations.