| Cite this article as: Fang Zhi-Jie,Li Bo,Song Chang-Hui,Liu Mei-Ling,He Qiu-Zhi,Liu Xiang,Mo Man. First-principles study on adsorption of methane on sodium montmorillonite [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 021002 (in Chinese) |
| First-principles study on adsorption of methane on sodium montmorillonite |
| Hits 200 Download times 296 Received:May 05, 2023 Revised:June 05, 2023 |
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| DOI
10.19855/j.1000-0364.2025.021002 |
| Key Words
sodium montmorillonite First principles Methane Adsorption State density |
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| Abstract
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| With the development of economy, the demand for energy is increasing day by day. In order to make up for the shortage of oil and gas in China, the development of shale gas has become a hot spot of new energy recently. The key to the development of shale gas is to explore the law of shale gas structural storage. In this paper, the first-principles method of density functional theory is used to calculate the adsorption energy of methane (CH4) on the surface and between layers of sodium-montmorillonite. The state densities, physical structures and differential charge densities before and after adsorption are compared. The results show that the bridge site is the best choice for methane adsorption on sodium-montmorillonite surface. The adsorption energy is -0.08eV, and the change rates of bond length and bond angle of methane after adsorption are less than 0.96%. In the interlayer adsorption, with the increase of methane adsorption, the volume of Na-montmorillonite is increased linearly along the c axis, but changed little along the a and b-axes. With the increase of adsorption capacity, the number of total energy levels also increases, and the density peak of partial wave states of methane molecules moves to the lower energy level. The research results of this paper give the adsorption capacity of methane on the surface and interlayers of montmorillonite from the perspective of atoms, providing a theoretical basis for explaining the storage law of shale gas. |
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