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

ABSTRACT: 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-N

SUBMITTER: Balasooriya Y 

PROVIDER: S-EPMC10195903 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature