Effect of structural tuning on the acidic HER credentials of NiCo2O4 nanoneedles is achieved through the temperature ramp method. The catalyst prepared at a temperature ramp of 10 °C/min (NCO-10) depicts lower overpot...
Artikel
Structural Investigation of Small Nickel‐Ethanol Clusters Using Vibrational Spectroscopy in a Molecular Beam
Von Wiley-VCH zur Verfügung gestellt
Competition between ethanol and nickel in cationic molecular clusters probed with spectroscopic methods and analyzed with the help of different theoretical methods discussing possible cleavages of ethanol.
Abstract
The structural identification of small nickel clusters with ethanol can help to understand fundamental steps for heterogenous catalysis. We investigate the rows [Ni x (EtOH)1]+ with x=1–4, and [Ni2(EtOH) y ]+ with y=1–3 via IR photodissociation spectroscopy in a molecular beam experiment. Analyzing the CH- and OH-stretching frequencies and comparing these experimental results with density functional theory (DFT) calculations on the PW91/6-311+G(d,p) level leads to the identification of intact motifs for all clusters and hints for C−O cleavage of the ethanol in two particular cases. Furthermore, we analyze the effects of frequency shifts with the increasing clusters sizes using the results of natural bond orbitals (NBO) analyses and an energy decomposition method.
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