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Electronic properties and lithium storage capacities of two-dimensional transition-metal nitride monolayers
Pan H.
2015
Source PublicationJournal of Materials Chemistry A
ISSN20507488
Volume3Issue:43Pages:21486
Abstract

Two-dimensional nanostructures have attracted increasing interest due to their fascinating properties and broad applications. In this study, we carry out first-principles studies on the electronic properties of MXenes and investigate their application in lithium-ion batteries. Herein, we focus on the transition-metal nitride monolayers Mi+1Ni; where M = Ta, Ti, and V; i = 1 and 2. We find that these monolayers are metallic and most of them show non-magnetic behavior, with the exception of the anti-ferromagnetic Ti2N and ferromagnetic Ti3N2. Our calculations show that Li atoms can be easily transported on the surfaces of the monolayers, with negligible barriers as low as 0.017 eV on Ti2N, because of low adsorption energy and long binding distance. We further show that these monolayers remain metallic under full Li-intercalation and have low open circuit voltages. In particular, the Ti2N monolayer shows the best performance with an open circuit voltage of 0.53 V and the highest specific capacity of 487 mA h g-1. Our calculations predict that transition-metal nitride monolayers may be applied in lithium ion batteries with improved performance. © The Royal Society of Chemistry.

DOI10.1039/c5ta06259d
URLView the original
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Materials Science ; Energy & Fuels
WOS SubjectChemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary
WOS IDWOS:000364020400011
The Source to ArticleScopus
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Cited Times [WOS]:38   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
AffiliationUniv Macau, Inst Appl Phys & Mat Engn, Fac Sci & Technol, Taipa, Macao Sar, Peoples R China
First Author AffilicationUniversity of Macau
Recommended Citation
GB/T 7714
Pan H.. Electronic properties and lithium storage capacities of two-dimensional transition-metal nitride monolayers[J]. Journal of Materials Chemistry A,2015,3(43):21486.
APA Pan H..(2015).Electronic properties and lithium storage capacities of two-dimensional transition-metal nitride monolayers.Journal of Materials Chemistry A,3(43),21486.
MLA Pan H.."Electronic properties and lithium storage capacities of two-dimensional transition-metal nitride monolayers".Journal of Materials Chemistry A 3.43(2015):21486.
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