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author:

Tong, Yawen (Tong, Yawen.) [1] | Wei, Changgeng (Wei, Changgeng.) [2] | Wang, Jiali (Wang, Jiali.) [3] | Li, Yi (Li, Yi.) [4] (Scholars:李毅) | Yang, Can (Yang, Can.) [5] (Scholars:阳灿) | Zhang, Yongfan (Zhang, Yongfan.) [6] (Scholars:章永凡) | Wang, Xinchen (Wang, Xinchen.) [7] (Scholars:王心晨) | Lin, Wei (Lin, Wei.) [8] (Scholars:林伟)

Indexed by:

EI Scopus SCIE

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.

Keyword:

Carbon nitride Density functional theory H2S selective oxidation Heterogeneous catalysis Quasi-MvK mechanism Single Fe atom catalysis

Community:

  • [ 1 ] [Tong, Yawen]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 2 ] [Wei, Changgeng]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 3 ] [Wang, Jiali]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 4 ] [Li, Yi]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 5 ] [Yang, Can]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 6 ] [Zhang, Yongfan]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 7 ] [Wang, Xinchen]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 8 ] [Lin, Wei]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 9 ] [Li, Yi]Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
  • [ 10 ] [Zhang, Yongfan]Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China
  • [ 11 ] [Lin, Wei]Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China

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Source :

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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