Please use this identifier to cite or link to this item: https://hdl.handle.net/2440/93863
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Type: Journal article
Title: Charge mediated semiconducting-to-metallic phase transition in molybdenum disulfide monolayer and hydrogen evolution reaction in new 1T' phase
Author: Gao, G.
Jiao, Y.
Ma, F.
Jiao, Y.
Waclawik, E.
Du, A.
Citation: The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 2015; 119(23):13124-13128
Publisher: American Chemical Society
Issue Date: 2015
ISSN: 1932-7447
1932-7455
Statement of
Responsibility: 
Guoping Gao, Yan Jiao, Fengxian Ma, Yalong Jiao, Eric Waclawik, and Aijun Du
Abstract: The phase transition of single layer molybdenum disulfide (MoS2) from semiconducting 2H to metallic 1T and then to 1T′ phases, and the effect of the phase transition on hydrogen evolution reaction (HER) are investigated within this work by density functional theory. Experimentally, 2H-MoS2 has been widely used as an excellent electrode for HER and can get charged easily. Here we find that the negative charge has a significant impact on the structural phase transition in a MoS2 monolayer. The thermodynamic stability of 1T-MoS2 increases with the negative charge state, comparing with the 2H-MoS2 structure before phase transition and the kinetic energy barrier for a phase transition from 2H to 1T decreases from 1.59 to 0.27 eV when 4e− are injected per MoS2 unit. Additionally, 1T phase is found to transform into the distorted structure (1T′ phase) spontaneously. On their activity toward hydrogen evolution reaction, 1T′-MoS2 structure shows comparable hydrogen evolution reaction activity to the 2H-MoS2 structure. If the charge transfer kinetics is taken into account, the catalytic activity of 1T′-MoS2 is superior to that of 2H-MoS2. Our finding provides a possible novel method for phase transition of MoS2 and enriches understanding of the catalytic properties of MoS2 for HER.
Rights: © 2015 American Chemical Society
DOI: 10.1021/acs.jpcc.5b04658
Grant ID: http://purl.org/au-research/grants/arc/DP110101239
http://purl.org/au-research/grants/arc/DP130102420
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Chemical Engineering publications

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