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- W2022226908 endingPage "064236" @default.
- W2022226908 startingPage "064236" @default.
- W2022226908 abstract "The present article will highlight some recent density functional theory (DFT) studies of hydrodesulfurization (HDS) catalysts. It will be summarized how DFT in combination with experimental studies can give a detailed picture of the structure of the active phase. Furthermore, we have used DFT to investigate the reaction pathway for thiophene HDS, and we find that the reaction entails a complex interplay of different active sites, depending on reaction conditions. An investigation of pyridine inhibition confirmed some of these results. These fundamental insights constitute a basis for rational improvement of HDS catalysts, as they have provided important structure–activity relationships." @default.
- W2022226908 created "2016-06-24" @default.
- W2022226908 creator A5035744705 @default.
- W2022226908 creator A5055238911 @default.
- W2022226908 creator A5086732750 @default.
- W2022226908 date "2008-01-24" @default.
- W2022226908 modified "2023-10-16" @default.
- W2022226908 title "Recent density functional studies of hydrodesulfurization catalysts: insight into structure and mechanism" @default.
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