Structural Investigation of Small Nickel-Ethanol Clusters Using Vibrational Spectroscopy in a Molecular Beam

Area of Science:

• Physical Chemistry
• Surface Science
• Computational Chemistry

Background:

• Understanding small nickel clusters interacting with ethanol is key to advancing heterogeneous catalysis.
• Investigating these interactions provides insights into fundamental chemical processes.

Purpose of the Study:

• To structurally identify nickel clusters ([Niₓ(EtOH)₁]⁺, x=1-4 and [Ni₂(EtOH)ᵧ]⁺, y=1-3) interacting with ethanol.
• To elucidate the binding modes and potential chemical transformations of ethanol on nickel clusters.

Main Methods:

• Infrared (IR) photodissociation spectroscopy in a molecular beam experiment.
• Density Functional Theory (DFT) calculations at the PW91/6-311+G(d,p) level.
• Natural Bond Orbital (NBO) analyses and energy decomposition methods.

Main Results:

• Experimental and computational analyses identified intact ethanol motifs bound to nickel clusters.
• Frequency shifts in CH- and OH-stretching regions provided structural information.
• Evidence for C-O bond cleavage of ethanol was observed in two specific cluster configurations.

Conclusions:

• The study successfully characterized the structures of small nickel-ethanol clusters.
• The findings offer a molecular-level understanding of ethanol interaction with nickel, relevant for catalysis.
• The research highlights the utility of combined spectroscopic and computational approaches for cluster identification.