Molecular structure design and interface behavior of ionic liquids on metal surfaces: A theoretical study

Abstract

The electrodeposition of Mo or Ni, a traditional and mature technique, is of vital importance in industrial applications owing to the extraordinary mechanical properties of these elements when used as assisted coatings. The exploration of green electrodeposition technology has attracted much attention, especially with ionic liquids (ILs) emerging as promising electrolytes or additives owing to their particular physical and electrochemical properties. Many experimental studies have been conducted in this field; however, theoretical calculation, which offers an effective and low-cost approach to designing and choosing appropriate ILs, has rarely been applied. With the rapid development of computational chemistry, calculation, modeling, and simulation of chemical systems have been an important technique to understand and predict behaviors at the molecular level. Combining computational chemistry with experimental study has emerged as a highly efficient methodology for accelerating the development of traditional experimental studies. In this work, the chemical properties of pyridine-base ILs are investigated by density functional theory for the prediction of their potential adsorption performance. Molecular dynamic (MD) simulations of the interfacial behavior between the designed ILs and Ni and Mo surfaces were carried out to evaluate the dynamic processes. In this way, potential ILs as high performance electrolytes and additives for electrodeposition can be chosen on a theoretical basis. The study can be regarded as providing theoretical guidance for choosing appropriate electrolytes or additives for electrodeposition as well as for understanding the interfacial behavior between ILs and metal surfaces.