Graphene and graphene-based materials have gained considerable interest due to their unique electronic, thermal, and mechanical properties. Particularly attractive is the scalability of graphene oxide from chemical exfoliation techniques, which enables facile fabrication of many carbon-based materials. Moreover, such graphene-based materials have been utilized as a support for a wide range of noble and transition metal nanostructures. The functionalization of these systems has already been applied in fuel cells, energy storage, and wastewater remediation. Additionally, these materials have been utilized for the fabrication of electronic devices such as chemical sensors and biosensors. Thus, understanding the intricate interaction between metal nanostructures and graphene remains essential for the application of graphene-based materials. In this work, we have investigated multiple reduction routes over the metal clusters supported on graphene oxide surface through density functional theory (DFT) and <i>ab initio</i> molecular dynamic (AIMD) simulations, in combination with Fourier transform infrared (FT-IR) measurements. Vibrational density of states (VDOS) spectra was calculated to understand the critical surface features presented in experimental FT-IR profile, including the stretching region of O-H bond on graphene oxide. Furthermore, multiple reaction pathways were explored for reduction mechanisms on the Au, Pd, and Pt metal clusters on graphene oxide surfaces. The Pd cluster has also been shown to be more energetically favorable towards the H<sub>2</sub>O formation pathway compared to the Au and Pt clusters. We will demonstrate that a different level of hydride formation is expected with graphene oxide surface decorated with various metals.

Understanding the hydride formation over graphene-supported metal clusters: A combined approach via experiment and theory

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