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Two-dimensional transition-metal oxide monolayers as cathode materials for Li and Na ion batteries
Leong C.C.; Pan H.; Ho S.K.
2016
Source PublicationPhysical Chemistry Chemical Physics
ISSN14639076
Volume18Issue:10Pages:7527-7534
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 (MO; 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 LiMO and NaMO are stable because of negative intercalation energies and unsaturated specific energies. We show that MnO has the lowest diffusion barrier, highest specific capacity, and smallest lattice expansion under Li-intercalation, but lowest cell voltage. We also find that CoO shows the largest cell voltages in a wide range of ion-intercalation densities and smallest lattice expansion under Na-intercalation, and NiO only gives the highest cell voltage in LiNiO and has the largest volume expansion. We further show that Li and Na atoms in LiMO and NaMO 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
Language英语
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
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Citation statistics
Cited Times [WOS]:22   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
DEPARTMENT OF ELECTRICAL AND COMPUTER ENGINEERING
AffiliationUniversidade de Macau
Recommended Citation
GB/T 7714
Leong C.C.,Pan H.,Ho S.K.. 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 Leong C.C.,Pan H.,&Ho S.K..(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 Leong C.C.,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.
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