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- W4386844114 abstract "The two-dimensional (2D) metallic phase of MoS2, 1T-MoS2, has extraordinary electrical conductivity in contrast to the common 2D semiconducting phase, 2H-MoS2. However, the thermodynamic instabilities of 1T-MoS2 hinder its application. In this work, we investigate the possibilities of stabilizing 1T-MoS2 through heterostructure design using first-principles calculations. We found that MXene-based heterostructures could hamper phase transitions from 1T-MoS2 to 2H-MoS2 enabled by a larger phase transition kinetic energy barrier. Based on this finding, we propose a general and effective strategy for stabilizing 1T-MoS2, that is, building heterostructures using 1T-MoS2 and oxygen-functionalized MXenes. Besides, we have also observed that due to the occurrence of electron transfer in the heterostructure, 1T-MoS2 in the heterostructure exhibits improved hydrogen adsorption free energy and more active sites compared to the monolayer 1T-MoS2. These findings provide guidance for promoting and developing 1T-MoS2 for practical applications. In addition, the proposed heterostructure design strategy could inspire the study of phase transition behaviors and electrochemical properties of materials using interfaces." @default.
- W4386844114 created "2023-09-20" @default.
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- W4386844114 date "2023-01-01" @default.
- W4386844114 modified "2023-10-06" @default.
- W4386844114 title "A General Strategy to Stabilize the 1T-MoS2 by Using MXene Heterostructures and Unlock Its Hydrogen Evolution Reaction Capabilities" @default.
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- W4386844114 doi "https://doi.org/10.1039/d3cp03558a" @default.
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- W4386844114 hasPublicationYear "2023" @default.
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