Sulfur poisoning is a major challenge in catalytic processes where it can result in a gradual decline in the activity of the metal catalyst or a complete deactivation of the catalyst. Many studies were conducted to investigate the effects of sulfur poisoning on metals and address this challenge by developing a catalyst that is resistant to sulfur poisoning without compromising its performance. Boron doping showed to be a promising approach to modify the properties of metal catalysts and improve their performance in various applications. In this work, periodic density functional theory (DFT) calculations were conducted to study boron doping on a number of metals and its impact on sulfur poisoning. The DFT calculations show that boron doping impacts metals differently. Boron doping is favourable on few metals (Pd, Pt, Rh and Ru) and very unfavourable on other metals (e. g. Ag and Cu). On Pd, Pt and Rh, boron doping has a positive impact on reducing sulfur poisoning, with the impact varying with boron concentration. Finally, as a case study, the impact of boron doping on H2S splitting to create H2 was examined and boron doping was shown to have a positive impact on the performance of Pd-based catalyst.
|Original language||English (US)|
|State||Published - Mar 9 2023|
Bibliographical noteKAUST Repository Item: Exported on 2023-05-24
Acknowledgements: For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.
ASJC Scopus subject areas
- Inorganic Chemistry
- Physical and Theoretical Chemistry
- Organic Chemistry