Impact of anion shape on Li+ solvation and on transport properties for lithium-air batteries: a molecular dynamics study

Author(s)

Fiates, Juliane ^{[1, 2]} ; Zhang, Yong ^[1] ; Franco, Luis F. M. ^[2] ; Maginn, Edward J. ^[1] ; Doubek, Gustavo ^[2]

Affiliation

^[1] Univ Notre Dame, Dept Chem & Biomol Engn, Notre Dame, IN 46556 - USA

^[2] Univ Estadual Campinas, Sch Chem Engn, BR-13083852 Campinas - Brazil

• Document type: Journal article
• Source: Physical Chemistry Chemical Physics; v. 22, n. 28, p. 15842-15852, JUL 28 2020.
• Web of Science Citations: 0

Abstract

Lithium-air batteries have emerged as an interesting alternative for advanced energy storage devices. The complexity of such systems imposes great challenges. One of them resides in the selection of the lithium salt/solvent pair. Many electrolyte properties affect the operation of the batteries. Among these, the transport properties and structural features have a special place. Via molecular dynamics simulations, we have calculated solution viscosity, ionic diffusivities and conductivities, as well as structural information, for two different salts in dimethyl sulfoxide (DMSO): lithium hexafluorophosphate - LiPF6, and lithium pyrrolide - LiPyr, at different temperatures and salt molalities. We show that, despite similar ionic transport properties, Li+ solvation in the different salts is significantly different. Therefore, solutions with different solvation properties, which impact the overall battery performance, might present analogous ionic dynamics. (AU)

• FAPESP's process: 17/11958-1 - CINE - Advanced Energy Storage Division
• Grantee: Rubens Maciel Filho
• Support Opportunities: Research Grants - Research Centers in Engineering Program
• FAPESP's process: 18/02713-8 - Molecular dynamics of confined fluids: equilibrium and transport properties
• Grantee: Luís Fernando Mercier Franco
• Support Opportunities: Research Grants - Young Investigators Grants