loading page

Exploring of catalytic oxygen reduction reaction activity of lattice carbons of vanadium and niobium doped nitrogen codoped carbon nanotubes by density functional theory
  • Anton Kuzmin,
  • Bagrat Shainyan
Anton Kuzmin
AE Favorsky Irkutsk Institute of Chemistry SB RAS

Corresponding Author:[email protected]

Author Profile
Bagrat Shainyan
AE Favorsky Irkutsk Institute of Chemistry SB RAS
Author Profile


The oxygen electroreduction mechanism on the V- and Nb-doped nitrogen-codoped (6,6)armchair carbon nanotube with incorporated MN4 fragment has been studied using the ωB97XD and PBE density functional theory approaches. The metal center in MN4 fragment and the adjacent NC=CN double bond (C2 site) of the support have been revealed as active centers. The metal active centers turned out to be irreversibly oxidized at the first step of ORR affording stable O*, 2O*, or O*HO* adsorbates depending on the applied electrode potential U, that makes them no longer active in ORR. Therefore, the C2 site comes at the forefront in ORR catalysis. Among the metal oxidized forms M(O)N4–, M(O)(O)N4– and M(O)(OH)N4–CNT, the C2 site of the latter turned out to be most active for 4e dissociative ORR. For both metals the last protonation/electron transfer step, HO* + H* = H2O, is the rate-limiting step. The alternative hydrogen peroxide formation is not only thermodynamically less favorable but also kinetically slower than the 4e dissociative ORR route on the C2 site of model M(O)(OH)N4–CNT catalyst.
28 May 2022Submitted to International Journal of Quantum Chemistry
30 May 2022Submission Checks Completed
30 May 2022Assigned to Editor
30 May 2022Reviewer(s) Assigned
19 Jul 2022Review(s) Completed, Editorial Evaluation Pending
20 Jul 2022Editorial Decision: Revise Major
01 Aug 20221st Revision Received
01 Aug 2022Submission Checks Completed
01 Aug 2022Assigned to Editor
01 Aug 2022Reviewer(s) Assigned
01 Sep 2022Review(s) Completed, Editorial Evaluation Pending
01 Sep 2022Editorial Decision: Accept
15 Jan 2023Published in International Journal of Quantum Chemistry volume 123 issue 2. 10.1002/qua.27017