These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Microwave effects on NiMoS and CoMoS single-sheet catalysts.
    Author: Borges I, Silva AM, Modesto-Costa L.
    Journal: J Mol Model; 2018 May 04; 24(6):128. PubMed ID: 29728781.
    Abstract:
    Single-sheet nanoclusters of MoS2, NiMoS or CoMoS are widely used in hydrodesulfurization (HDS) catalysis in the petroleum industry. In HDS reactions under microwave irradiation, experiments indirectly pointed out that for pristine MoS2 reaction rates are accelerated because hot spots are generated on the catalyst bed. In this work, we investigated NiMoS and CoMoS isolated single-sheet substituted catalysts before and after thiophene adsorption focusing on quantifying the effect of microwave irradiation. For that purpose, density functional theory (DFT) molecular charge densities of each system were decomposed according to the distributed multipole analysis (DMA) of Stone. Site dipole values of each system were directly associated with a larger or smaller interaction with the microwave field according to a proposed general approach. We showed that microwave enhancement of HDS reaction rates can occur more efficiently in the CoMoS and NiMoS promoted clusters compared to pristine MoS2 in the following order: CoMoS > NiMoS > MoS2. The atomic origin of the catalyst hot spots induced by microwaves was clearly established in the promoted clusters.
    [Abstract] [Full Text] [Related] [New Search]