Accelerating Computation of Acidity Constants and Redox Potentials for Aqueous Organic Redox Flow Batteries by Machine Learning Potential-Based Molecular Dynamics
Feng Wang,
Zebing Ma,
Jun Cheng
Abstract:Due to the increased concern about energy and environmental issues, significant attention has been paid to the development of large-scale energy storage devices to facilitate the utilization of clean energy sources. The redox flow battery (RFB) is one of the most promising systems. Recently, the high cost of transition-metal complex-based RFB has promoted the development of aqueous RFBs with redox-active organic molecules. To expand the working voltage, computational chemistry has been applied to search for or… Show more
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