Cu – Nitrogen doped graphene (Cu-N/Gr) nanocomposite as cathode catalyst in fuel cells – DFT study

Heliyon. 2023 May 3;9(5):e15989. doi: 10.1016/j.heliyon.2023.e15989. eCollection 2023 May.


Novel Cu-nitrogen doped graphene nanocomposite catalysts are developed to investigate the Cu-nitrogen doped fuel cell cathode catalyst. Density functional theory calculations are performed using Gaussian 09w software to study the oxygen reduction reaction (ORR) on Cu-nitrogen doped graphene nanocomposite cathode catalyst in low-temperature fuel cells. Three different nanocomposite structures Cu2-N6/Gr, Cu2-N8/Gr and Cu-N4/Gr were considered in the acidic medium under standard conditions (298.15 K, 1 atm) in order to explore the properties of the fuel cell. The results showed that all structures are stable at the potential range 0-5.87 V. Formation energy, Mulliken charge and HOMO-LUMO energy calculations showed that Cu2-N6/Gr and Cu2-N8/Gr are more stable structure-wise, while free energy calculations showed that only Cu2-N8/Gr and Cu-N4/Gr structures support spontaneous ORR. The maximum cell potential under standard conditions was shown at 0.28 V and 0.49 V for Cu2-N8/Gr and Cu-N4/Gr respectively. From the calculations, the Cu2-N6/Gr and Cu2-N8/Gr structures are less favorable in H2O2 generation; however, Cu-N4/Gr showed the potential for H2O2 generation. In conclusion, Cu2-N8/Gr and Cu-N4/Gr are more favorable to ORR than Cu2-N6/Gr.

PMID:37215778 | PMC:PMC10195903 | DOI:10.1016/j.heliyon.2023.e15989


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