Insight the CO2 adsorption onto biomass-pyrolysis derived char via experimental analysis coupled with DFT calculation

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.

Automated summary

In this study, cluster models with zigzag and armchair edges containing oxygen-containing groups were established to investigate the interaction with CO2 molecules. It was found that carboxyl and diketone groups have strong CO2 adsorption capacity, and a relationship between CO2 adsorption performance and nucleophilicity of O-containing groups was established.