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Full-Text Articles in Physical Sciences and Mathematics
Computational Insights Into Mg-Cl Complex Electrolytes For Rechargeable Magnesium Batteries, Jared B. Moss, Liping Zhang, Kevin V. Nielson, Yujing Bi, Chao Wu, Steve Scheiner, Tianbiao Leo Liu
Computational Insights Into Mg-Cl Complex Electrolytes For Rechargeable Magnesium Batteries, Jared B. Moss, Liping Zhang, Kevin V. Nielson, Yujing Bi, Chao Wu, Steve Scheiner, Tianbiao Leo Liu
Chemistry and Biochemistry Faculty Publications
DFT calculations were conducted to provide insightful and unprecedented thermodynamic insights on tetrahydrofuran (THF) solvation, isomerization, chlorination, and complexation of possible Mg-Cl coordination species for the popular Mg-Cl electrolytes. Computational results using the M06-2x functional with the 6-31+G(d) basis set indicate trigonal bipyramidal e, e-cis-tbp-MgCl2(THF)3 dichloride species and octahedral [MgCl(THF)5]+ monochloride species are the dominant mononuclear species. These two can combine to form the active dinuclear species, [(μ-Cl)3Mg2(THF)6]+ with a free energy -6.30 kcal/mol, which is calculated to be the dominant Mg-Cl species in solution. Two mono-cation species, [(μ-Cl)3Mg2(THF)6]+ and [MgCl(THF)5]+ have comparable LUMO energies, thus both of them can …
Status And Prospects Of Organic Redox Flow Batteries Toward Sustainable Energy Storage, Jian Luo, Bo Hu, Maowei Hu, Yu Zhao, T. Leo Liu
Status And Prospects Of Organic Redox Flow Batteries Toward Sustainable Energy Storage, Jian Luo, Bo Hu, Maowei Hu, Yu Zhao, T. Leo Liu
Chemistry and Biochemistry Faculty Publications
Redox flow batteries (RFBs) are regarded a promising technology for large-scale electricity energy storage to realize efficient utilization of intermittent renewable energy. Redox -active materials are the most important components in the RFB system because their physicochemical and electrochemical properties directly determine their battery performance and energy storage cost. Designable, tunable, and potentially low-cost redox-active organic compounds are promising alternatives to traditional redox-active inorganic compounds for RFB applications. Herein, the representative designs of redox-active molecules, recent development of organic RFBs (ORFBs), and advantages/disadvantages of different ORFB are reviewed. Especially the relationship between redox-active molecules’ physicochemical properties and their battery performance …