基于吸附分离CO2目的，通过对活性炭孔径分布与表面基团的调控，设计制备氮氧基团掺杂的功能化活性炭。比较分析其CO2静态与动态吸附性能，及吸附热的变化规律，定性定量地从单独和共存氮氧官能团，关联孔结构的角度上探讨它们对吸附行为的影响。应用XPS、FTIR、NMR、INS、RS、XAFS等技术表征活性炭吸附前后表面官能团活性位与客体分子之间的相互作用及其状态变化，进一步探讨氮氧基团在CO2吸附时的微孔效应及其作用机制；运用量子化学中的密度泛函理论和蒙特卡洛理论，研究CO2在活性炭掺杂模型上的微观吸附机理。探究基团负载前后CO2在活性炭上的吸附量，吸附势能，基团和客体分子作用键长，电荷转移，电子结构等参数变化规律。对活性炭中N/O基团的微孔效应，及其协同影响机理从量子化学角度上进行进一步理论验证和诠释。研究成果将对有CO2功能化吸附材料设计，可控制备，及其应用提供理论和技术支撑。

This study focuses on the design and preparation of activated carbon doped with nitrogen- and oxygen-containing functional groups for CO2 separation via functional adsorption. Through controlling the activation and carbonization conditions, the regulation of the pore size distribution of activated carbon will be achieved. Besides, the static and dynamic adsorption properties of CO2 as well as the adsorption heat will be analyzed, and the influence of single and coexisting nitrogen/oxygen functional groups correlated with the pore structure of activated carbon on its adsorption behaviors will be investigated both qualitatively and quantitatively. X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR), inelastic neutron scattering (INS), Raman spectroscopy (RS), and X-ray absorption fine structure spectroscopy (XAFS)will be employed to characterize the interaction between the active sites of surface functional groups on activated carbon and guest molecules as well as their state changes before and after adsorption to further investigate the micropore effect of nitrogen- and oxygen-containing functional groups on CO2 adsorption and the mechanism involved. Moreover, the microcosmic mechanism of CO2 adsorption on doped activated carbon model will be studied using density functional theory (DFT) and grand canonical Monte Carlo simulations (GCMC). Parameters like the adsorption capacity, the adsorption potential energy, the bond length between functional groups and CO2 molecules, charge transfer and electronic structure will be calculated for activated carbon with or without functional groups, and their variation will be discussed. Therefore, further theoretical verification and explanations regarding the micropore effect of nitrogen- and oxygen-containing functional groups and their synergistic effect mechanism will be provided from the perspective of quantum chemistry. The research results will provide theoretical and technical basis for the design, controllable preparation and application of functionalized adsorbent materials for CO2 adsorption.