H-/dT-MoS2-on-MXene Heterostructures as Promising 2D Anode Materials for Lithium-Ion Batteries: Insights from First Principles

Shao, Yangfan1,2; Gong, Penglai1; Pan, Hui2,3; Shi, Xingqiang1

2019-08

10.1002/adts.201900045

Advanced Theory and Simulations   影响因子和分区

2513-0390

2513-0390

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.

diffusion coefficient first-principles calculations H-dT-MoS2@MXene heterostructures lithium-ion batteries MoS2 morphology

SCI ; EI

英语

第一 ; 通讯

Multi-Year Research Grants from Research & Development Office at University of Macau[MYRG2018-00003-IAPME] ; Multi-Year Research Grants from Research & Development Office at University of Macau[MYRG2017-00027-FST]

Science & Technology - Other Topics

Multidisciplinary Sciences

WOS:000478744400003

WILEY-V C H VERLAG GMBH

20203209016881

Diffusion barriers ; Van der Waals forces ; Anodes ; Lithium-ion batteries ; Molybdenum compounds ; Lithium ; Electronic structure ; Ions ; Layered semiconductors ; Calculations ; Morphology ; Density (specific gravity) ; Open circuit voltage ; Sulfur compounds

Lithium and Alloys:542.4 ; Alkali Metals:549.1 ; Semiconducting Materials:712.1 ; Electron Tubes:714.1 ; Physical Chemistry:801.4 ; Mathematics:921 ; Probability Theory:922.1 ; Physical Properties of Gases, Liquids and Solids:931.2 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; Materials Science:951

Web of Science

1.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
2.Univ Macau, Inst Appl Phys & Mat Engn, Minist Educ, Joint Key Lab, Macau 999078, Peoples R China
3.Univ Macau, Fac Sci & Technol, Dept Phys & Chem, Macau, Peoples R China

Shao, Yangfan,Gong, Penglai,Pan, Hui,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).

Shao, Yangfan,Gong, Penglai,Pan, Hui,&Shi, Xingqiang.(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).

Shao, Yangfan,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).