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Because kaolinite includes a large range of defect elements, the effects of Mg, Fe(II), and Al doping on the CH 4 adsorption and diffusion on the surface of Na-kaolinite (001) were investigated by molecular simulations. The simulation results illustrate that ion doping can significantly reduce the amount of CH 4 adsorbed by kaolinite, but the type of doped ions has little effect on the amount of adsorption. The specific surface area of kaolinite and the interaction energy between CH 4 and the kaolinite's surface are two key factors that can determine CH 4 adsorption capacity. The first peak value of the radial distribution functions (RDFs) between CH 4 and the pure kaolinite is larger than that between Mg-, Fe(II)-, and Al-doped kaolinite, which indicates that ion doping can reduce the strength of the interactions between CH 4 and the kaolinite's surface. Besides hydrogen and oxygen atoms, interlayer sodium ions are also strong adsorption sites for CH 4 and lead to a weakened interaction between CH 4 and the kaolinite's surface, as well as a decrease in CH 4 adsorption. Contrary to the adsorption results, ion doping facilitates the diffusion of CH 4 , which is beneficial for actual shale gas extraction.

The Effect of Mg, Fe(II), and Al Doping on CH4: Adsorption and Diffusion on the Surface of Na-Kaolinite (001) by Molecular Simulations