PMID- 28230376
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180919
LR  - 20200930
IS  - 1530-6992 (Electronic)
IS  - 1530-6984 (Linking)
VI  - 17
IP  - 4
DP  - 2017 Apr 12
TI  - Facet-Dependent Thermal Instability in LiCoO(2).
PG  - 2165-2171
LID - 10.1021/acs.nanolett.6b04502 [doi]
AB  - Thermal runaways triggered by the oxygen release from oxide cathode materials 
      pose a major safety concern for widespread application of lithium ion batteries. 
      Utilizing in situ aberration-corrected scanning transmission electron microscopy 
      (STEM) and electron energy loss spectroscopy (EELS) at high temperatures, we show 
      that oxygen release from Li(x)CoO(2) cathode crystals is occurring at the surface 
      of particles. We correlated this local oxygen evolution from the Li(x)CoO(2) 
      structure with local phase transitions spanning from layered to spinel and then 
      to rock salt structure upon exposure to elevated temperatures. Ab initio 
      molecular dynamics simulations (AIMD) results show that oxygen release is highly 
      dependent on Li(x)CoO(2) facet orientation. While the [001] facets are stable at 
      300  degrees C, oxygen release is observed from the [012] and [104] facets, where 
      under-coordinated oxygen atoms from the delithiated structures can combine and 
      eventually evolve as O(2). The novel understanding that emerges from the present 
      study provides in-depth insights into the thermal runaway mechanism of Li-ion 
      batteries and can assist the design and fabrication of cathode crystals with the 
      most thermally stable facets.
FAU - Sharifi-Asl, Soroosh
AU  - Sharifi-Asl S
AUID- ORCID: 0000-0003-0441-9231
AD  - Mechanical and Industrial Engineering Department, University of Illinois at 
      Chicago , Chicago, Illinois 60607, United States.
FAU - Soto, Fernando A
AU  - Soto FA
AD  - Department of Chemical Engineering, Texas A&M University , College Station, Texas 
      77843, United States.
FAU - Nie, Anmin
AU  - Nie A
AUID- ORCID: 0000-0002-0180-1366
AD  - Materials Genome Institute, Shanghai University , Shanghai 200444, China.
FAU - Yuan, Yifei
AU  - Yuan Y
AD  - Mechanical and Industrial Engineering Department, University of Illinois at 
      Chicago , Chicago, Illinois 60607, United States.
AD  - Chemical Science and Engineering Division, Argonne National Laboratory , 9700 S. 
      Cass Avenue, Argonne, Illinois 60439, United States.
FAU - Asayesh-Ardakani, Hasti
AU  - Asayesh-Ardakani H
AD  - Mechanical and Industrial Engineering Department, University of Illinois at 
      Chicago , Chicago, Illinois 60607, United States.
FAU - Foroozan, Tara
AU  - Foroozan T
AD  - Mechanical and Industrial Engineering Department, University of Illinois at 
      Chicago , Chicago, Illinois 60607, United States.
FAU - Yurkiv, Vitaliy
AU  - Yurkiv V
AD  - Mechanical and Industrial Engineering Department, University of Illinois at 
      Chicago , Chicago, Illinois 60607, United States.
FAU - Song, Boao
AU  - Song B
AD  - Mechanical and Industrial Engineering Department, University of Illinois at 
      Chicago , Chicago, Illinois 60607, United States.
FAU - Mashayek, Farzad
AU  - Mashayek F
AD  - Mechanical and Industrial Engineering Department, University of Illinois at 
      Chicago , Chicago, Illinois 60607, United States.
FAU - Klie, Robert F
AU  - Klie RF
AD  - Department of Physics, University of Illinois at Chicago , Chicago, Illinois 
      60607, United States.
FAU - Amine, Khalil
AU  - Amine K
AUID- ORCID: 0000-0001-9206-3719
AD  - Chemical Science and Engineering Division, Argonne National Laboratory , 9700 S. 
      Cass Avenue, Argonne, Illinois 60439, United States.
FAU - Lu, Jun
AU  - Lu J
AUID- ORCID: 0000-0003-0858-8577
AD  - Chemical Science and Engineering Division, Argonne National Laboratory , 9700 S. 
      Cass Avenue, Argonne, Illinois 60439, United States.
FAU - Balbuena, Perla B
AU  - Balbuena PB
AUID- ORCID: 0000-0002-2358-3910
AD  - Department of Chemical Engineering, Texas A&M University , College Station, Texas 
      77843, United States.
FAU - Shahbazian-Yassar, Reza
AU  - Shahbazian-Yassar R
AUID- ORCID: 0000-0002-7744-4780
AD  - Mechanical and Industrial Engineering Department, University of Illinois at 
      Chicago , Chicago, Illinois 60607, United States.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20170301
PL  - United States
TA  - Nano Lett
JT  - Nano letters
JID - 101088070
OTO - NOTNLM
OT  - LiCoO2 degradation
OT  - Lithium-ion batteries
OT  - ab initio molecular dynamics
OT  - in situ STEM/EELS
OT  - oxygen release
OT  - thermal stability
EDAT- 2017/02/24 06:00
MHDA- 2017/02/24 06:01
CRDT- 2017/02/24 06:00
PHST- 2017/02/24 06:00 [pubmed]
PHST- 2017/02/24 06:01 [medline]
PHST- 2017/02/24 06:00 [entrez]
AID - 10.1021/acs.nanolett.6b04502 [doi]
PST - ppublish
SO  - Nano Lett. 2017 Apr 12;17(4):2165-2171. doi: 10.1021/acs.nanolett.6b04502. Epub 
      2017 Mar 1.