Abstract: The massive emission of CO₂ has triggered severe issues such as global warming, causing significant harm to the global economy and ecological environment. Developing a carbon capture technology that is efficient, energy-saving, environmentally friendly, and cost-effective has become a key research focus. Deep eutectic solvents （DESs）, as a novel green solvent, have emerged as a promising absorbent for CO₂ capture. In this study, amino acid-based deep eutectic solvents were used as the solvent, with activated carbon as the carrier, and a model of activated carbon-loaded amino acid-based deep eutectic solvent was constructed using Materials Studio software. Molecular dynamics simulations were employed to investigate the CO₂ absorption performance of activated carbon loaded with different amino acid-based deep eutectic solvents, examining the effects of amino acid types, loading amounts, temperature, water, and oxygen on the adsorption process. The adsorption performance and behavior of CO₂ on activated carbon-loaded amino acid-based deep eutectic solvents were studied, and the microscopic adsorption mechanism was analyzed and samples were prepared for absorption experiments to validate the simulation results.The simulation results indicated that at 313 K and a loading amount of 25%, activated carbon loaded with histidine-based deep eutectic solvent exhibited the strongest CO₂ absorption capacity. When the loading was 25%, the mean adsorption heat was 24.81 kJ·mol⁻¹. Under complex flue gas conditions, both water vapor and oxygen could lead to reduced CO₂ adsorption capacity in histidine-based deep eutectic solvents （DES） supported on activated carbon. The experimental results of the absorption show a consistent pattern with the simulation results.