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.

Mo或Ni的电沉积是一种传统且成熟的技术，由于这些元素在用作辅助涂层时具有非凡的机械性能，因此在工业应用中至关重要。绿色电沉积技术的探索引起了广泛关注，尤其是离子液体（ILs）由于其特殊的物理和电化学性质。在这个领域已经进行了许多实验研究；然而，理论计算为设计和选择合适的 IL 提供了一种有效且低成本的方法，但很少得到应用。随着计算化学的快速发展，化学系统的计算、建模和模拟已成为在分子水平上理解和预测行为的重要技术。将计算化学与实验研究相结合已成为加速传统实验研究发展的一种高效方法。在这项工作中，吡啶基离子液体的化学性质通过以下方法研究：密度泛函理论用于预测其潜在吸附性能。对设计的 IL 与 Ni 和 Mo 表面之间的界面行为进行分子动力学 (MD) 模拟，以评估动态过程。通过这种方式，可以在理论基础上选择潜在的离子液体作为高性能电解质和电沉积添加剂。该研究可为选择合适的电解液或电沉积添加剂以及了解离子液体与金属表面之间的界面行为提供理论​​指导。