Computational Screening of Glyme-Based Room-Temperature Aluminum Plating Solutions.

ABSTRACT: A computational data-driven approach is applied to the design of liquid electrolyte materials for a complex phenomenon, viz. electrochemical deposition. A protocol for the liquid electrolyte material exploration consists of (i) structure optimization, (ii) reduction mechanism elucidation, and (iii) computational screening. A case study is conducted targeting glyme-based room-temperature aluminum (Al) electroplating solutions, where how to achieve a higher plating speed has been an open issue. The determination of stable Al-Cl-glyme complex structures by density functional theory calculations enables the modeling for molecular dynamics simulations of the bulk electrolytes, namely, aluminum chloride (AlCl₃)-diglyme (G2)-cosolvent system. It is shown that a tridentate coordination

SUBMITTER: Kanno T 

PROVIDER: S-EPMC11822509 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature