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<p>Density functional theory (DFT) calculations on spin-dependent transition state (TS) activation energies for hydrodesulfurization (HDS) hydrogenation phase of Co<sub>9</sub>S<sub>8</sub>/MoS<sub>2</sub> catalyst interface using LST/QST methodology via Halgren-Lipscomb algorithm are reported herein. These calculations were performed on the already studied catalytically active edge sites (Mo-Mo, S-S and Mo-S) of the Co<sub>9</sub>S<sub>8</sub>/MoS<sub>2</sub> interface. Our study reports correlations between <i>in situ</i> observations, reaction kinetics, TSs activation energies and molecular dynamics. Finally, two additional SP (SP) computational analysis were considered: “+ 1” and “−&#xa0;1” SP DFT calculation iterations which provided insight into the magnetic nature of the catalytically active sites previously suggested by several authors. Altogether with these SP calculations, electron density difference (EDD) calculations were plotted for initial, transition and final states structures to approximate the EDD redistribution all along the hydrogenation process. These plots allowed us to compare the EDD distribution on the three SP iterations, which helped us to confirm and explain our findings.</p> Graphical abstract <p></p>

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Co9S8/MoS2 interface surface hydrogenation dynamics: A DFT study

  • 期刊论文

  • 发表日期：

    2026年5月12日

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  • D. Zahir Salazar-Sánchez,
  • Manuel Ramos,
  • Oscar A. López-Galán,
  • Brenda Torres,
  • Gilles Berhault

摘要

Density functional theory (DFT) calculations on spin-dependent transition state (TS) activation energies for hydrodesulfurization (HDS) hydrogenation phase of Co9S8/MoS2 catalyst interface using LST/QST methodology via Halgren-Lipscomb algorithm are reported herein. These calculations were performed on the already studied catalytically active edge sites (Mo-Mo, S-S and Mo-S) of the Co9S8/MoS2 interface. Our study reports correlations between in situ observations, reaction kinetics, TSs activation energies and molecular dynamics. Finally, two additional SP (SP) computational analysis were considered: “+ 1” and “− 1” SP DFT calculation iterations which provided insight into the magnetic nature of the catalytically active sites previously suggested by several authors. Altogether with these SP calculations, electron density difference (EDD) calculations were plotted for initial, transition and final states structures to approximate the EDD redistribution all along the hydrogenation process. These plots allowed us to compare the EDD distribution on the three SP iterations, which helped us to confirm and explain our findings.

Graphical abstract