Mechanistic insights into the role of alkali metal activation in CO₂ adsorption by nitrogen-doped coal-based carbon materials.

ABSTRACT: Nitrogen-doped coal-based carbon materials have attracted significant attention in the field of CO₂ capture due to their low cost, high specific surface area, and tunable surface chemistry. However, the mechanism by which alkali metal activation (e.g., K/Na) influences CO₂ adsorption performance remains unclear, particularly regarding the synergistic effects between alkali metals and nitrogen species, as well as their impact on the electronic structure. In this study, density functional theory (DFT) was employed to systematically investigate the synergistic mechanisms between alkali metal activation (K, Na) and typical nitrogen doping configurations-pyridinic-N, pyrrolic-N, graphitic-N, and amine-N-on CO₂ adsorption performance in coal-based carbon m

SUBMITTER: Gong Z 

PROVIDER: S-EPMC12624395 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature