DFT Study of Cu-Nitrogen Doped Graphene (Cu-N/Gr) Nanocomposite as Cathode Catalyst in Fuel Cells
$ 38.5
Description
Explore the research conducted on novel Cu-nitrogen doped graphene (Cu-N2/Gr) nanocomposite catalysts, specifically designed for investigating their potential as fuel cell cathode catalysts. Through rigorous density functional theory calculations, utilizing the Gaussian 09w software, this study delves into the oxygen reduction reaction (ORR) occurring on Cu-N2/Gr nanocomposite cathode catalysts in low-temperature fuel cells. Three distinct nanocomposite structures, namely Cu2-N6/Gr, Cu2-N8/Gr, and Cu-N4/Gr, were meticulously examined under standard conditions (298.15 K, 1 atm) in an acidic environment, unveiling vital insights into their fuel cell properties. The comprehensive results indicate the structural stability of all three nanocomposites within the potential range of 0 - 5.87 V. By analyzing formation energy, Mulliken charge, and HOMO-LUMO energy, it becomes evident that Cu2-N6/Gr and Cu2-N8/Gr exhibit superior structural stability.