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Insight into the Interaction of Furfural with Metallic Surfaces in the Electrochemical Hydrogenation Process, from in operando Raman Spectroscopy and Molecular Dynamics Simulations

Von Wiley-VCH zur Verfügung gestellt

Electrocatalytic hydrogenation of furfural on metal surfaces has become an important research subject due to the potential of the reaction product 2-methylfuran as a renewable energy resource. Identifying effective determinants in this reaction process requires a thorough investigation of the complex electrode-electrolyte interactions, which considers a variety of the influential components. In this work, in operando  electrochemical Raman Spectroscopy and Molecular Dynamics simulations were utilized to investigate different characteristics of the interface layer in the electrocatalytic hydrogenation of furfural. Hereby, the influence of applied potentials, electrode material, and electrolyte composition were investigated in detail. The studied parameters give an insight into furfural's binding situation, molecular orientation, and reaction mechanism.

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