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February 5, 2026Molecular Catalysis

DFT insights into the hydrodesulfurization mechanism over the Fe, Ni or Cu-substituted ReS2 active phases

Yingzi Wang Yang Shi Yibin Lu Shaotong Song Xilong Wang

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Key Points

Hydrodesulfurization efficiency varies significantly based on metal substitution in ReS2.
DFT insights indicate that Fe, Ni, and Cu substitutions influence the catalytic pathway for sulfur reduction.
Observational analysis into the molecular mechanisms reveals enhanced activity with specific metal substitutions.
Understanding these active phases may lead to more efficient sulfur removal methods in industrial applications.

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Implication

DFT analysis reveals the hydrodesulfurization mechanism in metal-substituted ReS2, suggesting improved efficiency in sulfur removal.

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Cite This Study

Wang et al. (2026) studied this question.

synapsesocial.com/papers/69a767f5badf0bb9e87e30c9 https://doi.org/10.1016/j.mcat.2026.115779

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