DFT insights into the direct desulfurization pathways of DBT and 4,6-DMDBT catalyzed by Co-promoted and Ni-promoted MoS2 corner sites
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Engineering Science"
DOI: 10.1016/j.ces.2019.05.032
Abstract: Abstract The direct desulfurization (DDS) mechanisms of DBT and 4,6-DMDBT over the different Co-promoted and Ni-promoted MoS2 corner sites were systematically investigated using DFT calculations. Innovatively, the adsorption processes of both sulfur-containing compounds were evaluated… read more here.
Keywords: direct desulfurization; corner; corner sites; dbt dmdbt ... See more keywords
Catalytic characteristics of active corner sites in CoMoS nanostructure hydrodesulfurization – A mechanism study based on DFT calculations
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DOI: 10.1016/j.jcat.2016.11.011
Abstract: A non-periodic computational CoMoS model consisting of un-promoted Mo-edge (Mo-E), Co-mixed Mo-edge (Mo-X), Co-edge (Co-E) and corner (Corner) sites was used to examine the structural effect of CoMoS nanocluster on its hydrodesulfurization (HDS) reaction activity.… read more here.
Keywords: characteristics active; catalytic characteristics; sites comos; corner sites ... See more keywords