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. 2025 Jun 19;18(12):2907.
doi: 10.3390/ma18122907.

The Potential of MN4-GPs (M = Mn, Fe, Co, Ni, Cu, Mo) as Adsorbents for the Efficient Separation of CH4 from CO2 and H2S

Affiliations

The Potential of MN4-GPs (M = Mn, Fe, Co, Ni, Cu, Mo) as Adsorbents for the Efficient Separation of CH4 from CO2 and H2S

Shiqian Wei et al. Materials (Basel). .

Abstract

Carbon dioxide (CO2) and hydrogen sulfide (H2S) as harmful gases are always associated with methane (CH4) in natural gas, biogas, and landfill gas. Given that chemisorption and physisorption are the key gas separation technologies in industry, selecting appropriate adsorbents is crucial to eliminate these harmful gases. The adsorption of CH4, CO2, and H2S has been studied based on the density functional theory (DFT) in this work to evaluate the feasibility of transition metal (M = Mn, Fe, Co, Ni, Cu, Mo) porphyrin-like moieties embedded in graphene sheets (MN4-GPs) as adsorbents. It was found that the interactions between gas molecules and MN4-GPs (M = Mn, Fe, Co, Ni, Cu, Mo) are different. The weaker interactions between CH4 and MN4-GPs (M = Co, Ni, Cu, Mo) than those between CO2 and MN4-GPs or between H2S and MN4-GPs are beneficial to the separation of CH4 from CO2 and H2S. The maximum difference in the interactions between gas molecules and MoN4-GPs means that MoN4-GPs have the greatest potential to become adsorbents. The different interfacial interactions are related to the amount of charge transfer, which could promote the formation of bonds between gas molecules and MN4-GPs to effectively enhance the interfacial interactions.

Keywords: carbon dioxide; density functional theory; hydrogen sulfide; methane; transition metal porphyrin-like moieties embedded in graphene sheets.

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Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
The structure of MN4-GPs: (a) MnN4-GPs; (b) FeN4-GPs; (c) CoN4-GPs; (d) NiN4-GPs; (e) CuN4-GPs; (f) MoN4-GPs.
Figure 2
Figure 2
The binding energies Eb and cohesive energies Ec of transition metal single atoms in MN4-GPs (M = Mn, Fe, Co, Ni, Cu, Mo).
Figure 3
Figure 3
The most thermodynamically stable adsorption structures of CH4, CO2, and H2S on (ac) MnN4-GPs, (df) FeN4-GPs, (gi) CoN4-GPs, (jl) NiN4-GPs, (mo) CuN4-GPs, and (pr) MoN4-GPs, respectively.
Figure 4
Figure 4
The adsorption energies of the optimal adsorption configurations of gas molecules on MN4-GPs: (a) MnN4-GPs, (b) FeN4-GPs, (c) CoN4-GPs, (d) NiN4-GPs, (e) CuN4-GPs, and (f) MoN4-GPs.
Figure 5
Figure 5
The difference charge density maps of CH4, CO2, and H2S on (ac) CoN4-GPs, (df) NiN4-GPs, (gi) CuN4-GPs, and (jl) MoN4-GPs with the same isosurface value of 5 × 10−4 electrons/Å3, respectively.
Figure 6
Figure 6
The COHP curves and ICOHP values of (ad) CH4 on MN4-GPs (M = Co, Ni, Cu, Mo), (eh) CO2 on MN4-GPs (M = Co, Ni, Cu, Mo), and (il) H2S on MN4-GPs (M = Co, Ni, Cu, Mo), respectively.

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