Preparation of gold catalyst by electrodeposition in [BMIm][TfO] ionic liquid electrolyte: an insightful study of theoretical calculations and experiments
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Theoretical calculations and experimental studies were employed to study the electrodeposition process of gold catalyst preparation in ionic liquid 1-butyl-3-methylimidazolium trifluoromethansulfonate ([BMIm][TfO]) electrolyte. The frontier molecular orbital information of [BMIm][TfO] was studied by quantum chemical calculation. Molecular dynamic simulations were employed to investigate the interfacial interactions between [BMIm][TfO] and metal surfaces. Gold catalysts obtained from [BMIm][TfO] electrolyte were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS) measurements to confirm the prediction of theoretical calculations and determine the influence of [BMIm][TfO] ionic liquid on gold electrodeposition. With effective adsorption on metal surfaces, [BMIm][TfO] is an appropriate choice as an electrolyte for preparation of a gold catalyst by electrodeposition in non-aqueous medium.
KeywordsGold catalyst Electrodeposition Ionic liquid Quantum chemical calculation Molecular dynamic simulation
The authors acknowledge the support of the Fundamental Research Funds for the Central Universities (DUT18LK21 and DUT18LK15), the Natural Science Foundation of Liaoning Province (20180510020), and the Supercomputing Center of Dalian University of Technology.
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