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H‐/dT‐MoS 2 ‐on‐MXene Heterostructures as Promising 2D Anode Materials for Lithium‐Ion Batteries: Insights from First Principles
Author(s) -
Shao Yangfan,
Gong Penglai,
Pan Hui,
Shi Xingqiang
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900045
Subject(s) - heterojunction , materials science , anode , lithium (medication) , density functional theory , diffusion , ion , electrochemistry , nanotechnology , diffusion barrier , optoelectronics , chemistry , computational chemistry , electrode , layer (electronics) , thermodynamics , medicine , physics , organic chemistry , endocrinology
Experimental synthesis of two‐dimensional MoS 2 ‐on‐MXene heterostructures and phase control of MoS 2 have been demonstrated recently. Here, the electronic, electrochemical, mechanical properties, and structural morphology of MoS 2 @Ti 2 C and MoS 2 @Ti 2 CO 2 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 MoS 2 @Ti 2 CO 2 heterostructure, MoS 2 polymorph drastically affects the electronic structure and lithium (Li) diffusion at the interface. Li diffusion barrier at the interface of dT‐MoS 2 @Ti 2 CO 2 along zigzag direction (0.15 eV) is much smaller than that of H‐MoS 2 @Ti 2 CO 2 (0.67 eV). For the MoS 2 @Ti 2 C heterostructure, however, the Li diffusion behavior and electronic structure are relatively insensitive to MoS 2 morphology. Especially, the MoS 2 @Ti 2 C 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 MoS 2 @MXene heterostructures are promising anode materials for lithium‐ion batteries.