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Title: Tuning charge–discharge induced unit cell breathing in layer-structured cathode materials for lithium-ion batteries

Through a systematic study of lithium molybdenum trioxide (Li2MoO3), a new ‘unit cell breathing’ mechanism is introduced based on both crystal and electronic structural changes of transition metal oxide cathode materials during charge–discharge: For widely used LiMO2 (M = Co, Ni, Mn), lattice parameters, a and b, contracts during charge. However, for Li2MoO3, such changes are in opposite directions. Metal–metal bonding is used to explain such ‘abnormal’ behaviour and a generalized hypothesis is developed. The expansion of M–M bond becomes the controlling factor for a(b) evolution during charge, in contrast to the shrinking M–O as controlling factor in ‘normal’ materials. The cation mixing caused by migration of Mo ions at higher oxidation state provides the benefits of reducing the c expansion range in early stage of charging and suppressing the structure collapse at high voltage charge. These results open a new strategy for designing and engineering layered cathode materials for high energy density lithium-ion batteries.
 [1] ;  [2] ;  [1] ;  [1] ;  [2] ;  [3] ;  [2] ;  [2] ;  [1]
  1. Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Chemistry
  2. Chinese Academy of Sciences (CAS), Beijing (China). Beijing National Lab. for Condensed Matter Physics (BNLCP-CAS)
  3. Dongguk Univ., Seoul (Korea, Republic of)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Name: Nature Communications; Journal ID: ISSN 2041-1723
Nature Publishing Group
Research Org:
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source
Sponsoring Org:
Country of Publication:
United States
25 ENERGY STORAGE Lithium-ion battery; Li2MoO3; Cathode; national synchrotron light source