Deposition mechanism of molecular S-8 on the dolomite surface

SL Yue and L Wang and Y Wan and N Li and S Yuan and L Zhang and ML Yang, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1217, 113930 (2022).

DOI: 10.1016/j.comptc.2022.113930

Sulfur deposition threatens the production efficiency and mining safety in the development of high-sulfur natural gas reservoirs, but its occurrence in the pore throats remains unclear. The adsorption and migration mechanism of S-8 molecules on the dolomite surface is studied by means of first-principles calculations and molecular dynamics simulations. The S-8 molecule prefers to lie horizontally on the dolomite (104) surface, apt to slide, but hard to be exfoliated from the surface. Our calculations address the strong S-8-surface interaction, which is however ignored in the in-use sulfur deposition models.

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