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H-/dT-MoS2-on-MXene Heterostructures as Promising 2D Anode Materials for Lithium-Ion Batteries: Insights from First Principles
Yangfan Shao1,2; Penglai Gong1; Hui Pan2,3; Xingqiang Shi1
2019-05-06
Source PublicationAdvanced Theory and Simulations
ISSN2513-0390
Volume2Issue:8
Abstract

Experimental synthesis of two-dimensional MoS2-on-MXene heterostructures and phase control of MoS2 have been demonstrated recently. Here, the electronic, electrochemical, mechanical properties, and structural morphology of MoS2@Ti2C and MoS2@Ti2CO2 heterostructures as anode materials for lithium-ion batteries are systematically investigated by taking advantages of van der Waals corrected spin-polarized density functional theory to give atomistic insights. The results herein demonstrate that, for the MoS2@Ti2CO2 heterostructure, MoS2 polymorph drastically affects the electronic structure and lithium (Li) diffusion at the interface. Li diffusion barrier at the interface of dT-MoS2@Ti2CO2 along zigzag direction (0.15 eV) is much smaller than that of H-MoS2@Ti2CO2 (0.67 eV). For the MoS2@Ti2C heterostructure, however, the Li diffusion behavior and electronic structure are relatively insensitive to MoS2 morphology. Especially, the MoS2@Ti2C heterostructures shows ultralow diffusion barrier, high charge–discharge rate, very low open-circuit voltage (0.62–0.25 V), and high mechanical flexibility. These results suggest that MoS2@MXene heterostructures are promising anode materials for lithium-ion batteries.

KeywordDiffusion Coefficient First-principles Calculations H-/dt-mos2@mxene Heterostructures Lithium-ion Batteries Mos2 Morphology
DOI10.1002/adts.201900045
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaScience & Technology - Other Topics
WOS SubjectMultidisciplinary Sciences
WOS IDWOS:000478744400003
Scopus ID2-s2.0-85077593059
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Cited Times [WOS]:8   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorXingqiang Shi
Affiliation1.Department of Physics,Southern University of Science and Technology,Shenzhen,518055,China
2.Joint Key Laboratory of the Ministry of Education,Institute of Applied Physics and Materials Engineering,University of Macau,999078,Macao
3.Department of Physics and Chemistry,Faculty of Science and Technology,University of Macau,Macao
First Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Yangfan Shao,Penglai Gong,Hui Pan,et al. H-/dT-MoS2-on-MXene Heterostructures as Promising 2D Anode Materials for Lithium-Ion Batteries: Insights from First Principles[J]. Advanced Theory and Simulations,2019,2(8).
APA Yangfan Shao,Penglai Gong,Hui Pan,&Xingqiang Shi.(2019).H-/dT-MoS2-on-MXene Heterostructures as Promising 2D Anode Materials for Lithium-Ion Batteries: Insights from First Principles.Advanced Theory and Simulations,2(8).
MLA Yangfan Shao,et al."H-/dT-MoS2-on-MXene Heterostructures as Promising 2D Anode Materials for Lithium-Ion Batteries: Insights from First Principles".Advanced Theory and Simulations 2.8(2019).
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