Highlighting the role of nitrogen doping in enhancing CO2 uptake onto carbon surfaces: a combined experimental and computational analysis

Abstract

N-doped carbons with a gradient N content and consistent pore structure were prepared to independently determine the N doping effect on CO₂ adsorption. Density functional theory calculations combined with noncovalent interaction analysis further highlight the importance of dispersion and electrostatic interactions for explaining the CO₂ adsorption mechanism on N-doped carbon surfaces.