Enhanced hydrogen production from sodium borohydride methanolysis on amine-functionalized graphene oxide: Insights from density functional theory and topological analyses


DEMİR KIVRAK H., Najri B. A., Saidi K. M., Khelili S., YILDIZ D., KIVRAK A.

International Journal of Hydrogen Energy, 2025 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1016/j.ijhydene.2025.02.011
  • Dergi Adı: International Journal of Hydrogen Energy
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Artic & Antarctic Regions, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, Environment Index, INSPEC
  • Anahtar Kelimeler: DFT, DIPA-GO, HGR, Hydrogen energy, Kinetic study, Topological evaluation
  • Eskişehir Osmangazi Üniversitesi Adresli: Evet

Özet

Hydrogen energy is emerging as a promising solution to the global energy crisis, with methanolysis of sodium borohydride (NaBH4) offering a viable hydrogen production method. This study explores the use of amine-functionalized graphene oxide (amine-GO) catalysts to enhance hydrogen generation. Graphene oxide (GO) was functionalized with diisopropylamine (DIPA), piperazine (PIP), and p-phenylenediamine (PPD). The successful amine functionalization was confirmed through characterization techniques including FTIR, XRD, Raman spectroscopy, and SEM-EDX analysis. Among the catalysts, DIPA-GO exhibited the highest hydrogen generation rate (HGR) of 16.21 L min−1.g−1catalyst. Optimal conditions (5 mg DIPA-GO, 150 mg NaBH4, 8 mL methanol at 60 °C) increased the HGR to 79.51 L min−1.g−1catalyst. Kinetic studies revealed a temperature-dependent HGR with activation energy of 20.71 kJ/mol, indicating a low energy barrier. DFT and topological analyses confirmed DIPA-GO's superior catalytic performance over unfunctionalized GO. These findings highlight DIPA-GO as an efficient catalyst for hydrogen production, surpassing prior alternatives, and offering a sustainable and scalable approach to clean energy applications such as fuel cells and portable power systems, contributing to a renewable energy future.