Yunsong and Qi overcame several computational challenges and developed a half-cell model in order to compute the Li+ + e- → Li0 charge transfer reaction with quantum precision. This process governs the performance of the lithium (Li)-ion batteries, but is extremely difficult to probe experimentally. With two years of dedicated work, along with the development of DFTB parameters for Li-metal and Li-ion (J. Phys. Chem. C 2018, 122, 20, 10755-10764) , we fianlly revealed the detailes of energy and charge variations across the Li/SEI/electrolyte interface during Li stripping and plating. The paper, "Energy landscape of the charge transfer reaction at the complex Li/SEI/electrolyte interface", was published on Energy Environ. Sci.,2019,12, 1286-1295
Nature Energy published a Research Highlight of "Mapping charge-transfer landscapes" about this piece of work and accomplishment. https://www.nature.com/articles/s41560-019-0377-3
It is also selected by EES as one of the 2019 Energy and Environmental Science HOT Articles.
This work is supported by Department of Energy, Office of Energy Efficiency and Renewable Energy (EERE), under the Awards #DE-EE0007787 and #DE-EE0007803.
