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author：

Tong, Y. (Tong, Y..) [1] | Wei, C. (Wei, C..) [2] | Wang, J. (Wang, J..) [3] | Li, Y. (Li, Y..) [4] | Yang, C. (Yang, C..) [5] | Zhang, Y. (Zhang, Y..) [6] | Wang, X. (Wang, X..) [7] | Lin, W. (Lin, W..) [8]

Indexed by：

Scopus

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.　©　2022　Elsevier　B.V.

Keyword：

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

Community：

  • [ 1 ] [Tong, Y.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 2 ] [Wei, C.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 3 ] [Wang, J.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 4 ] [Li, Y.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 5 ] [Li, Y.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Fujian, Xiamen, 361005, China
  • [ 6 ] [Yang, C.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 7 ] [Zhang, Y.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 8 ] [Zhang, Y.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Fujian, Xiamen, 361005, China
  • [ 9 ] [Wang, X.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 10 ] [Lin, W.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 11 ] [Lin, W.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Fujian, Xiamen, 361005, China

Reprint 's Address：

  • [Yang, C.]State Key Laboratory of Photocatalysis on Energy and Environment, China

Email：


canyang@fzu.edu.cn
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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 HC Threshold：91

JCR Journal Grade：1

CAS Journal Grade：2

Cited Count：

WoS CC Cited Count：

SCOPUS Cited Count： 8

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 4

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