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Charge effects on quinoline hydrodenitrogenation catalyzed by Ni–Mo–S active sites-A theoretical study by DFT calculation
- Source :
- Petroleum Science. 19:339-344
- Publication Year :
- 2022
- Publisher :
- Elsevier BV, 2022.
-
Abstract
- The charge distribution on Ni–Mo–S active sites can affect hydrodenitrogenation (HDN) activity. In this study, a series of model Ni–Mo–S were developed with various charge distributions. For comparison, the charge distribution effects on quinoline HDN were studied. The results show that a lack of electrons and extra protons can both lower the orbital eigenvalue of the Ni–Mo–S, leading to stronger adsorption of nitrogen-containing compounds and inhibition of ammonia desorption. Electron deficiency will improve the generation of active hydrogen on the active sites but inhibit hydrogen transfer to the nitrogen compounds; extra protons can provide H+ to the nitrogen compounds, which will flexibly transfer between the nitrogen compound and active sites, thus improving the cleavage of the C–N bond.
- Subjects :
- Hydrogen
Quinoline
Energy Engineering and Power Technology
Charge density
chemistry.chemical_element
Geology
Electron deficiency
Geotechnical Engineering and Engineering Geology
Photochemistry
Catalysis
Ammonia
chemistry.chemical_compound
Geophysics
Fuel Technology
chemistry
Geochemistry and Petrology
Desorption
Hydrodenitrogenation
Economic Geology
Subjects
Details
- ISSN :
- 19958226
- Volume :
- 19
- Database :
- OpenAIRE
- Journal :
- Petroleum Science
- Accession number :
- edsair.doi...........62056625f80af3411b2441a1042c119a