Theoretical Study of the Solubility of Pt Salts in Ionic Liquids and Deep Eutectic Solvents

High-performance oxygen reduction reaction (ORR) catalysts are important for the application of proton exchange membrane fuel cell (PEMFC); electrodeposition of Pt-based catalysts is a viable method for its good controllability and operation. The exploration of green electrodeposition technology with ionic liquids (ILs) or other non-aqueous solvent like deep eutectic solvents (DESs) has attracted much attention for their property to obtain high-performance catalysts with various morphologies. Composed of diverse organic cations and inorganic or organic anions, there are various types of ILs and DESs; efficient methods are urgently needed to screen potential ILs or non-aqueous solvent for electrodeposition. Computational approach is more economical, time-saving, and effective than conventional experiments. In this study, the compatibility of 9 Pt salts in 13 ILs and DESs mixtures was studied to identify metal salts with good solubility in ILs and DESs. Simulation results show that the Reline and H2PtCl6 is the most suitable mixture with good compatibility at 298 K, maintaining good solubility after heating to 353 K.