CO2 adsorption is an important issue for sustainable development today. In this study, zigzag edge and armchair edge cluster models containing oxygen-containing groups were established, and the interaction with CO2 molecules was calculated based on Density functional theory. The results indicated that the carboxyl and diketone groups have the CO2 adsorption capacity. The relationship between CO2 adsorption performance and nucleophilicity of O-containing groups was established. A subsequent TG-MS experiment also proved that the introduction of nucleophilic group can promote interaction between CO2 and carbon surface.

The authors are grateful to the National Natural Science Foundation of China (No. 52176189), Qing Lan Project of Jiangsu Province, the GTCLC-NEG project that has reveived funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 10101856 and the high-performance computing platform of Jiangsu University.

6 figures, 1 table.-- Supplementary information available.-- © 2022. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/

Peer reviewed