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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.
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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