Title of Paper:Preparation of gold catalyst by electrodeposition in [BMIm][TfO] ionic liquid electrolyte: an insightful study of theoretical calculations and experiments

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Date of Publication:2019-03-01

Journal:IONICS

Included Journals:SCIE、EI

Volume:25

Issue:3

Page Number:1407-1412

ISSN No.:0947-7047

Key Words:Gold catalyst; Electrodeposition; Ionic liquid; Quantum chemical calculation; Molecular dynamic simulation

Abstract: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.