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Density Functional Theory Study on the Catalytic Behavior of OH Functionalized N-Doped Graphene for Oxygen Reduction Reaction in Fuel Cells
  • Thangaraj Thiruppathiraj,
  • Senthilkumar Lakshmipathi
Thangaraj Thiruppathiraj
Bharathiar University
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Senthilkumar Lakshmipathi
Bharathiar University
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Abstract

Catalytic behavior of metal-free Hydroxyl group (OH) functionalized single nitrogen (N-Gra(OH)16), and triple nitrogen (N3-Gra(OH)16) doped graphene surface are investigated in the 4e- reduction pathway under oxygen reduction reaction (ORR) process. The thermodynamical parameters indicate the reaction to be highly exothermic and feasible with the N-Gra(OH)16 and N3-Gra(OH)16 as catalysts. However, N3-Gra(OH)16 shows better catalytic properties than N-Gra(OH)16. First, all reactive species (*O2, *OOH, *O, and *OH) chemisorb via a covalent bond on the N3-Gra(OH)16, which is essential for the efficient reaction kinetics. Secondly, the product H2O is physisorbed on the N3-Gra(OH)16, required for the uninterrupted reaction cycle. Categorically, the N3-Gra(OH)16 shows excellent catalytic activity due to a higher number of nitrogen atoms which has a lowered EHOMO-LUMO gap, concomitantly increasing the surface’s reactivity. Besides the above, the barrier energies are comparable with platinum (Pt) catalyst. Our results show that the N3-Gra(OH)16 surface is the most suitable catalyst for ORR activity.
09 Jul 2022Submitted to International Journal of Quantum Chemistry
11 Jul 2022Submission Checks Completed
11 Jul 2022Assigned to Editor
27 Jul 2022Reviewer(s) Assigned
27 Jul 2022Review(s) Completed, Editorial Evaluation Pending
27 Jul 2022Editorial Decision: Revise Minor
15 Sep 20221st Revision Received
16 Sep 2022Submission Checks Completed
16 Sep 2022Assigned to Editor
16 Sep 2022Reviewer(s) Assigned