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

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.