Abstract: Renewable energy technologies such as lithium-ion batteries have become indispensable in our everyday lives. As current battery research pushes for higher performance and energy density, the operational safety of batteries becomes paramount. Under high voltages and temperatures, nonaqueous organic solvents in liquid-phase lithium-ion battery (LIB) electrolytes undergo accelerated decomposition, often resulting in gas evolution and severe degradation of cycling stability. In this talk, I will present our recent exploration of organosilicon (OS) additives as an effective gas reducer in LIBs. Through computational methods such as molecular dynamics simulations and density functional theory calculations, we elucidate the plausible evolution pathways of carbon dioxide (CO2), a common gas species in LIBs, as well as the mechanistic roles of the OS in suppressing CO2 generation. To address the grand challenge of understanding complex battery chemistries, I will also discuss the ongoing development of novel computational tools in our group, such as metadynamics-based nanoreactors as an efficient explorer of unknown chemical reactions.
Bio: Jingyang Wang is currently a postdoctoral fellow in Prof. Kristin Persson’s group at Lawrence Berkeley National Laboratory. He obtained his Bachelor’s degree in Mathematics and Physics at Cornell University in 2013, and his Ph.D. in Applied Physics at Cornell University in 2019 with Prof. Paulette Clancy, working on simulations of semiconductor materials. Since the start of his first postdoc under Prof. Yi Cui at Stanford University, Dr. Wang’s research focus has shifted to battery materials and 2D materials. Currently, he is interested in understanding complex battery chemistries at the electrode-electrolyte interface, as well as developing novel computational methods to advance such understanding.
