Loading...

The oxidative desulfurization process performed upon a model fuel utilizing modified molybdenum based nanocatalysts: Experimental and density functional theory investigations under optimally prepared and operated conditions

Hasannia, S ; Sharif University of Technology | 2020

654 Viewed
  1. Type of Document: Article
  2. DOI: 10.1016/j.apsusc.2020.146798
  3. Publisher: Elsevier B.V , 2020
  4. Abstract:
  5. CoMo/reduced graphene oxide (rGO) catalyst was synthesized for the oxidative desulfurization process (ODS) of dibenzothiophene (DBT) in n-decane. Parameters including total metal (Co and Mo) loading, Co/Mo and CA (citric Acid)/Mo molar ratios were investigated toward achieving optimum conditions. The catalysts were characterized by the XRD, ICP, FTIR, Raman Spectroscopy, BET-BJH, NH3-TPD, XPS, and TEM methods. The product sulfur content was measured by the ICP-OES while the product was evaluated using FTIR and 1H NMR analyses. All experimental stages were designed using Design-Expert software. High BET area, acidity, uniform particle size, and Co-promoter played key roles in this performance. Results revealed 99% for the DBT conversion in 1 h using CoMo (20)/rGO catalyst. The density functional theory (DFT) showed enhancement of interaction energy of the DBT by about 1215 kJ/mol. This emphasized the observed faster ODS reaction. Besides, it was demonstrated that the charge was transferred mainly from rGO to CoMo amplifying both production of interfacial built-in electric field and electrostatic interaction of DBT with the catalyst surface. © 2020 Elsevier B.V
  6. Keywords:
  7. CoMo ; DFT ; Dibenzothiophene ; Graphene ; Oxidative desulfurization ; Ammonia ; Binary alloys ; Cobalt alloys ; Design for testability ; Desulfurization ; Electric fields ; Fourier transform infrared spectroscopy ; Graphene ; Molar ratio ; Molybdenum ; Nanocatalysts ; Paraffins ; Particle size ; Particle size analysis ; Reduced Graphene Oxide ; Built-in electric fields ; Catalyst surfaces ; Design-expert ; Dibenzothiophenes ; Interaction energies ; Optimum conditions ; Sulfur contents ; Density functional theory
  8. Source: Applied Surface Science ; Volume 527 , 2020
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0169433220315555