Catalytic hydrolysis of methyl mercaptan and methyl thioether on hydroxyl-modified ZrO₂: a density functional theory study.

ABSTRACT: The purification and removal of organic sulfur from natural gas is conducive to increasing the added value of natural gas and reducing environmental pollution. In this study, the adsorption properties of methyl mercaptan (CH₃SH), dimethyl sulfide (C₂H₆S) and H₂O on the surface of hydroxyl-modified ZrO₂ were investigated using density functional theory (DFT) calculations. Additionally, a reaction mechanism was proposed for hydroxyl-modified ZrO₂ catalyzing the hydrolysis of CH₃SH and C₂H₆S. The chemisorption of H₂O molecules on the catalyst surface is attributed to H-O and H-Zr bonds. The chemisorption of CH₃SH and C₂H₆S on the catalyst surface is at

SUBMITTER: Zhang G 

PROVIDER: S-EPMC11311249 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature