Insight into the selective separation of CO<sub>2</sub> from biomass pyrolysis gas over metal-incorporated nitrogen-doped carbon materials: a first-principles study

doi:10.1007/s11705-024-2388-2

2024, Vol. 18

Issue (3) : 25 https://doi.org/10.1007/s11705-024-2388-2

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

Li Zhao, Xinru Liu, Zihao Ye, Bin Hu(

), Haoyu Wang, Ji Liu, Bing Zhang, Qiang Lu(

)

National Engineering Research Center of New Energy Power Generation, North China Electric Power University, Beijing 102206, China

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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.

Keywords CO₂ capture biomass pyrolysis gas selective adsorption carbon materials first-principles

Corresponding Author(s): Bin Hu,Qiang Lu

Just Accepted Date: 12 December 2023 Issue Date: 18 January 2024

Cite this article:

Li Zhao,Xinru Liu,Zihao Ye, et al. Insight into the selective separation of CO₂ from biomass pyrolysis gas over metal-incorporated nitrogen-doped carbon materials: a first-principles study[J]. Front. Chem. Sci. Eng., 2024, 18(3): 25.

URL:

https://academic.hep.com.cn/fcse/EN/10.1007/s11705-024-2388-2
https://academic.hep.com.cn/fcse/EN/Y2024/V18/I3/25

Fig.1 ESP diagrams of M-N₃Gs incorporated by typical 3d (Cr, Mn, Fe, Co, Ni, Cu) and 4d (Mo, Ru, Rh, Pd) transition metals. The blue color represents nucleophilicity, while the red color represents electrophilicity.

Fig.2 Diagram of adsorption energies for H₂, CO, CO₂, CH₄, and C₂H₆ over M-N₃Gs (M = Cu, Co, Ru, Rh, Pd, Fe, Ni, Cr, Mn, and Mo). The yellow plane divides the diagram into two parts, namely, the physical adsorption (below 0.4 eV) and chemical adsorption (above 0.4 eV).

Fig.3 Adsorption configurations and CDD diagrams of (a) H₂, (b) CO, (c) CO₂, (d) CH₄, and (e) C₂H₆ over Mo-N₃G.

Tab.1 Bader charge transfer of H₂, CO, CO₂, CH₄, and C₂H₆ over Mo-N₃G

Fig.4 COHP diagrams for the adsorption of (a) H₂, (b) CO, (c) CO₂, (d) CH₄, and (e) C₂H₆ over Mo-N₃G.

Fig.5 Diagram of adsorption energies for H₂, CO, CO₂, CH₄, and C₂H₆ over M-N₃Gs (M = Mg, Sr, Ca, Na, K, and Rb). The yellow plane divides the diagram into two parts, namely, the physical adsorption (below 0.4 eV) and the chemical adsorption (above 0.4 eV).

Fig.6 Adsorption configurations and CDD diagrams of (a) H₂, (b) CO, (c) CO₂, (d) CH₄, and (e) C₂H₆ over Mg-N₃G (with isosurface = 0.00012 e·Bohr^?3).

Tab.2 Bader charge transfer of H₂, CO, CO₂, CH₄, and C₂H₆ over Mg-N₃G

Fig.7 COHP diagrams of (a) H₂, (b) CO, (c) CO₂, (d) CH₄, and (e) C₂H₆ adsorption over Mg-N₃G.

Tab.3 Bader charge transfer of H₂, CO, CO₂, CH₄, and C₂H₆ over Ca-N₃G

Fig.8 Adsorption configurations and CDD diagrams of (a) H₂, (b) CO, (c) CO₂, (d) CH₄, and (e) C₂H₆ over Ca-N₃G (with isosurface = 0.00012 e·Bohr^?3).

Fig.9 Schematic diagram of outer orbitals for the interaction between metal atoms and gas molecules: (a) transition metal; (b) alkali and alkaline earth metals.

Tab.4 ICOHP of CO₂ and CO co-adsorbed over Mo-N₃G with the mixing ratio of 1:2, 1:1, 2:1, and 3:2^a)

Fig.10 The geometric configurations and CDD diagrams of CO₂ and CO molecules co-adsorbed over Mo-N₃G.

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