شماره ركورد كنفرانس :
5339
عنوان مقاله :
تركيب ميكروسكوپ الكتروني عبوري برودتي و محاسبات DFT براي درك مسير و انرژي نفوذ يون هاي ليتيم در نانو لايه SEI باتري هاي ليتيمي
عنوان به زبان ديگر :
Combined Cryo-TEM and DFT Calculations to Understand the Pathways and Energetics of Lithium Ions Diffusion Within the SEI NanoLayer in Lithium Batteries
پديدآورندگان :
Jabbari Vahid vaja1402@gmail.com Department of Aerospace and Mechanical Engineering, University of Arizona, Tucson, Arizona 85721, USA , Das Goswami Basab Ranjan brdgoswami@arizona.edu Department of Mechanical and Industrial Engineering, University of Illinois at Chicago, Chicago, Illinois 60607, USA , Mashayek Farzad Department of Mechanical and Industrial Engineering, University of Illinois at Chicago, Chicago, Illinois 60607, USA , Yurkiv Vitaliy Department of Mechanical and Industrial Engineering, University of Illinois at Chicago, Chicago, Illinois 60607, USA , ShahbazianYassar Reza Department of Aerospace and Mechanical Engineering, University of Arizona, Tucson, Arizona 85721, USA
كليدواژه :
cryogenic transmission electron microscopy , density , functional theory , solid electrolyte interphase , lithium dendrites , lithium batteries
عنوان كنفرانس :
دوازدهمين كنفرانس بين المللي مهندسي مواد و متالورژي
چكيده فارسي :
The solid-electrolyte interphase (SEI) is a key factor in determining platted lithium morphology, power capability, cycle life, and safety of lithium batteries. Although the chemistry, structure, and the formation of the SEI layer is extensively studied, lithium ions diffusion mechanisms across the SEI are not fully understood. Herein, cryo-transmission electron microscopy (cryo-TEM) combined with first principles Density Functional Theory (DFT) calculations are used to examine the lithium ions diffusion coefficients and pathways and the corresponding energetics within the polycrystalline SEI with a focus on the ions diffusion through the grain boundaries (GBs) formed by Li2O, LiF, and Li2CO3 nanocrystals. Our findings shows that LiF/Li2CO3 GB exhibit the highest diffusion rate and the lowest energy barrier for lithium ions. The Li2O/Li2CO3 GB is particularly found to be susceptible to Li dendrite formation.
