Insight into the selective separation of CO₂ from biomass pyrolysis gas over metal-incorporated nitrogen-doped carbon materials: a first-principles study

Abstract

The composition of biomass pyrolysis gas is complex, and the selective separation of its components is crucial for its further utilization. Metal-incorporated nitrogen-doped materials exhibit enormous potential, whereas the relevant adsorption mechanism is still unclear. Herein, 16 metal-incorporated nitrogen-doped carbon materials were designed based on the density functional theory calculation, and the adsorption mechanism of pyrolysis gas components H₂, CO, CO₂, CH₄, and C₂H₆ was explored. The results indicate that metal-incorporated nitrogen-doped carbon materials generally have better adsorption effects on CO and CO₂ than on H₂, CH₄, and C₂H₆. Transition metal Mo- and alkaline earth metal Mg- and Ca-incorporated nitrogen-doped carbon materials show the potential to separate CO and CO₂. The mixed adsorption results of CO₂ and CO further indicate that when the CO₂ ratio is significantly higher than that of CO, the saturated adsorption of CO₂ will precede that of CO. Overall, the three metal-incorporated nitrogen-doped carbon materials can selectively separate CO₂, and the alkaline earth metal Mg-incorporated nitrogen-doped carbon material has the best performance. This study provides theoretical guidance for the design of carbon capture materials and lays the foundation for the efficient utilization of biomass pyrolysis gas.

Key words： CO₂ capture; biomass pyrolysis gas; selective adsorption; carbon materials; first-principles

Competing interests

The authors declare that they have no competing interests.

Acknowledgements

This research was supported by the National Natural Science Foundation of China (Grant Nos. 52106241, 52276189 and 52006069), and Fundamental Research Funds for the Central Universities (Grant Nos. 2023JC009 and 2022YQ002).

Electronic Supplementary Material

Supplementary material is available in the online version of this article at https://doi.org/10.1007/s11705-024-2388-2 and is accessible for authorized users.

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