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Author:

Chen, Xin (Chen, Xin.) | Sun, Shaorui (Sun, Shaorui.) (Scholars:孙少瑞) | Wang, Xiayan (Wang, Xiayan.) | Li, Fan (Li, Fan.) (Scholars:李钒) | Xia, Dingguo (Xia, Dingguo.)

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EI Scopus SCIE

Abstract:

A theoretical study on the oxygen reduction mechanism catalyzed by metal polyaniline is investigated in detail by means of density functional theory. In the oxygen reduction process, we find that -OH, not H2O2, is the reaction intermediate. The catalytic activities for the studied models decrease in the sequence CoFe-PANI > Fe-PANI (FeFe-PANI) > Co-PANI. This is due to a synergistic effect between heterogeneous metal atoms in CoFe-PANI, which facilitates additional electron donation from the active sites to the adsorbed oxygen reduction intermediates. The doping with cobalt may also decrease the HOMO-LUMO gap in CoFe-PANI, making it more active.

Keyword:

Author Community:

  • [ 1 ] [Chen, Xin]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Sun, Shaorui]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Wang, Xiayan]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Li, Fan]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China
  • [ 5 ] [Xia, Dingguo]Peking Univ, Coll Engn, Beijing 100871, Peoples R China

Reprint Author's Address:

  • 孙少瑞

    [Sun, Shaorui]Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China

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Source :

JOURNAL OF PHYSICAL CHEMISTRY C

ISSN: 1932-7447

Year: 2012

Issue: 43

Volume: 116

Page: 22737-22742

3 . 7 0 0

JCR@2022

ESI Discipline: PHYSICS;

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 39

SCOPUS Cited Count: 41

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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