Front Cover: Correlating Vibrational Spectra to C 1 Surface Species on Nickel‐Based Hydrogenation Catalysts Using Density Functional Theory (ChemistryEurope 5/2026)

Key Points

• This research aims to establish a systematic framework for correlating vibrational spectra with surface species in nickel-based catalysts.
• Integrated density functional theory (DFT) with operando infrared spectroscopy.
• Developed a framework for scaling vibrational frequencies of intermediates.
• Focused on catalytic C1 chemistry over nickel metal nanoparticles.
• Successfully supported spectral assignment and comparison with experimental data.
• Enhanced understanding of key intermediates influencing catalytic behavior.