Improving Performance of LiNi0.8Co0.1Mn0.1O2 Cathode Materials for Lithium-Ion Batteries by Doping with Molybdenum-Ions: Theoretical and Experimental Studies

Francis Amalraj Susai, Daniela Kovacheva, Arup Chakraborty, Tatyana Kravchuk, R. Ravikumar, Michael Talianker, Judith Grinblat, Larisa Burstein, Yaron Kauffmann, Dan Thomas Major, Boris Markovsky, Doron Aurbach

Research output: Contribution to journalArticlepeer-review

70 Scopus citations


The work reported herein is an important continuation of our recent experimental and computational studies on Li[NixCoyMnz]O2 (x + y + z = 1) cathode materials for Li-ion batteries, containing minor amounts of multivalent cationic dopants like Al3+, Zr4+, W6+, Mo6+. On the basis of DFT calculations for LiNi0.8Co0.1Mn0.1O2, it was concluded that Mo6+ cations preferably substitute Ni cations in the layered structure due to the lowest substitution energy compared to Li, Co, and Mn. It was established that the electrochemical behavior of LiNi0.8Co0.1Mn0.1O2 as a positive electrode material for Li-ion batteries can be substantially improved by doping with 1-3 mol % of Mo6+, in terms of lowering the irreversible capacity loss during the first cycle, increasing discharge capacity and rate capability, decreasing capacity fade upon prolonged cycling, and lowering the voltage hysteresis and charge-transfer resistance. The latter is attributed to the presence of additional conduction bands near the Fermi level of the doped materials, which facilitate Li-ions and electron transfer within the doped material. This is expressed by a lower charge-transfer resistance of Mo-doped electrodes as shown by impedance spectroscopy studies. We also discovered unique segregation phenomena, in which the surface concentration of the transition metals and dopant differs from that of the bulk. This near surface segregation of the Mo-dopant seems to have a stabilization effect on these cathode materials.

Original languageEnglish
Pages (from-to)4521-4534
Number of pages14
JournalACS Applied Energy Materials
Issue number6
StatePublished - 24 Jun 2019

Bibliographical note

Funding Information:
Partial support for the work discussed herein was provided by the BASF SE through its Research Network on Electro-mobility, and the Israeli Committee for Higher Education within the framework of the INREP project. The authors thank Ortal Bruer for her assistance in the materials synthesis and Dr. Vasiliy Rosen for his support in ICP analysis.

Publisher Copyright:
© Copyright 2019 American Chemical Society.


  • Mo doping
  • Ni-rich cathode materials
  • computational modeling
  • dopant segregation
  • electrochemical behavior
  • lithium batteries


Dive into the research topics of 'Improving Performance of LiNi0.8Co0.1Mn0.1O2 Cathode Materials for Lithium-Ion Batteries by Doping with Molybdenum-Ions: Theoretical and Experimental Studies'. Together they form a unique fingerprint.

Cite this