Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 22nd May 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 30, 2014
Previous Article Next Article

First-principles investigations on delithiation of Li4NiTeO6

Author affiliations

Abstract

Through first-principles computations, we investigated Li4NiTeO6, which is a new layered Ni-based cathode material for Li ion batteries, by focusing on the sequence of Li removal when it is charged. According to our computations, Li4NiTeO6 exhibits satisfactory structural stability with a volume change of 7.2% and electrical conductivity similar to Li2MnO3. We also examined the electronic configuration of this cathode material during its electrochemical progress and found a weak hybridization of Ni3d and O2p. Moreover, by analyzing the Bader charges of different elements, we confirmed that O and Ni are exclusively responsible for electron loss and gain. In addition, O evolution reactions occur when half of Li+ ions are extracted. Finally, we investigated Li+ migration paths and concluded that migration barriers depend on the charge distribution around migration paths.

Graphical abstract: First-principles investigations on delithiation of Li4NiTeO6

Back to tab navigation

Supplementary files

Publication details

The article was received on 15 Apr 2014, accepted on 04 Jun 2014 and first published on 04 Jun 2014


Article type: Paper
DOI: 10.1039/C4CP01627K
Phys. Chem. Chem. Phys., 2014,16, 16145-16149

  •   Request permissions

    First-principles investigations on delithiation of Li4NiTeO6

    J. Bao, D. Wu, Q. Tang, Z. Ma and Z. Zhou, Phys. Chem. Chem. Phys., 2014, 16, 16145
    DOI: 10.1039/C4CP01627K

Search articles by author

Spotlight

Advertisements