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Abstract：
The development of the low-cost and efficient catalysts for H2S removal is essential and provides an alternative to the traditional Claus process. However, the microscopic mechanism of thermocatalysis for H2S selective oxidation has rarely been systematically studied. Herein, we report the microscopic mechanism of H2S selective oxidation on the single atom Fe-doped carbon nitride (Fe@CN) by the density functional theory (DFT) calculations. The results indicate that Fe atom prefers to form FeN4-CN with the barrier of 0.48 eV for H2S selective oxidation, which agrees well with the experimental results. Furthermore, a new quasi Mars-van Krevelen (quasi-MvK) mechanism including extracting and refilling the proton on Fe@CN is determined. Overall, this work reports the mechanism for selective oxidation of H2S into elemental S at the atomic scale, which provide theoretical insights into the design and development of highly reactive and selective catalysts for H2S oxidation.
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APPLIED SURFACE SCIENCE
ISSN： 0169-4332
Year： 2022
Volume： 600
6 . 7
JCR@2022
6 . 3 0 0
JCR@2023
ESI Discipline： MATERIALS SCIENCE;
ESI HC Threshold：91
JCR Journal Grade：1
CAS Journal Grade：2
Cited Count：
WoS CC Cited Count： 8
SCOPUS Cited Count： 8
ESI Highly Cited Papers on the List： 0 Unfold All
WanFang Cited Count：
Chinese Cited Count：
30 Days PV： 3
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