Charge mediated semiconducting-to-metallic phase transition in molybdenum disulphide monolayer and hydrogen evolution reaction in New 1T’ phase

Gao, Guo-Ping, Jiao, Yan, Ma, Fengxian, Jiao, Yalong, Waclawik, Eric R., & Du, Aijun (2015) Charge mediated semiconducting-to-metallic phase transition in molybdenum disulphide monolayer and hydrogen evolution reaction in New 1T’ phase. [Working Paper] (Unpublished)


The phase transition of single layer molybdenum disulphide (MoS2) from semi-conducting 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 eV to 0.27 eV when 4 e- 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 hydrogen coverage 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.

Impact and interest:

25 citations in Web of Science®
Search Google Scholar™

Citation counts are sourced monthly from Scopus and Web of Science® citation databases.

These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.

Citations counts from the Google Scholar™ indexing service can be viewed at the linked Google Scholar™ search.

Full-text downloads:

181 since deposited on 21 May 2015
101 in the past twelve months

Full-text downloads displays the total number of times this work’s files (e.g., a PDF) have been downloaded from QUT ePrints as well as the number of downloads in the previous 365 days. The count includes downloads for all files if a work has more than one.

ID Code: 84406
Item Type: Working Paper
Refereed: No
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2015 The Author(s)
Deposited On: 21 May 2015 23:38
Last Modified: 23 May 2015 05:15

Export: EndNote | Dublin Core | BibTeX

Repository Staff Only: item control page