UM
Affiliated with RCfalse
Two-dimensional transition-metal oxide monolayers as cathode materials for Li and Na ion batteries
Chon Chio Leong; Hui Pan; Sut Kam Ho
2016-02-04
Source PublicationPhysical Chemistry Chemical Physics
ISSN1463-9076
Volume18Issue:10Pages:7527-7534
Other Abstract

Two-dimensional monolayers are attractive for applications in metal-ion batteries because of their low ion-diffusion barrier and volume expansion. In this work, we carry out a first-principles study on electrochemical and structural properties of two-dimensional (2D) oxide monolayers and investigate their applications in metal-ion batteries. 2D transition-metal oxide monolayers (MO2; M = Mn, Co, and Ni) with various ion-intercalation densities are systematically studied. Our calculations show that Li and Na atoms can easily be transported on the surfaces of the monolayers with low diffusion barriers because of the long binding distance. We find that Li2MO2 and Na2MO2 are stable because of negative intercalation energies and unsaturated specific energies. We show that MnO2 has the lowest diffusion barrier, highest specific capacity, and smallest lattice expansion under Li-intercalation, but lowest cell voltage. We also find that CoO2 shows the largest cell voltages in a wide range of ion-intercalation densities and smallest lattice expansion under Na-intercalation, and NiO2 only gives the highest cell voltage in Li2NiO2 and has the largest volume expansion. We further show that Li and Na atoms in Li2MO2 and Na2MO2 move from stable-adsorption sites to metastable sites on the surfaces of oxide monolayers to reduce lattice expansion, leading to reduced cell voltages. It is expected that metal-ion batteries with particular applications and performances can be achieved in the design of these oxide monolayers.

DOI10.1039/c5cp07357j
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000371608600067
PublisherROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND
Fulltext Access
Citation statistics
Cited Times [WOS]:35   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
AffiliationInstitute of Applied Physics and Materials Engineering, Faculty of Science and Technology, University of Macau, Macao SAR, P. R. China
First Author AffilicationFaculty of Science and Technology
Recommended Citation
GB/T 7714
Chon Chio Leong,Hui Pan,Sut Kam Ho. Two-dimensional transition-metal oxide monolayers as cathode materials for Li and Na ion batteries[J]. Physical Chemistry Chemical Physics,2016,18(10):7527-7534.
APA Chon Chio Leong,Hui Pan,&Sut Kam Ho.(2016).Two-dimensional transition-metal oxide monolayers as cathode materials for Li and Na ion batteries.Physical Chemistry Chemical Physics,18(10),7527-7534.
MLA Chon Chio Leong,et al."Two-dimensional transition-metal oxide monolayers as cathode materials for Li and Na ion batteries".Physical Chemistry Chemical Physics 18.10(2016):7527-7534.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Chon Chio Leong]'s Articles
[Hui Pan]'s Articles
[Sut Kam Ho]'s Articles
Baidu academic
Similar articles in Baidu academic
[Chon Chio Leong]'s Articles
[Hui Pan]'s Articles
[Sut Kam Ho]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Chon Chio Leong]'s Articles
[Hui Pan]'s Articles
[Sut Kam Ho]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.