Hydrogenation-controlled phase transition on two-dimensional transition metal dichalcogenides and their unique physical and catalytic properties

Yuanju Qu; Hui Pan; Chi Tat Kwok

doi:10.1038/srep34186

Hydrogenation-controlled phase transition on two-dimensional transition metal dichalcogenides and their unique physical and catalytic properties

Sci Rep. 2016 Sep 30:6:34186. doi: 10.1038/srep34186.

Authors

Yuanju Qu^{1

2}, Hui Pan¹, Chi Tat Kwok^{1

2}

Affiliations

¹ Institute of Applied Physics and Materials Engineering, Faculty of Science and Technology, University of Macau, Macao SAR, P. R. China.
² Department of Electromechanical Engineering, Faculty of Science and Technology, University of Macau, Macao SAR, P. R. China.

Abstract

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have been widely used from nanodevices to energy harvesting/storage because of their tunable physical and chemical properties. In this work, we systematically investigate the effects of hydrogenation on the structural, electronic, magnetic, and catalytic properties of 33 TMDs based on first-principles calculations. We find that the stable phases of TMD monolayers can transit from 1T to 2H phase or vice versa upon the hydrogenation. We show that the hydrogenation can switch their magnetic and electronic states accompanying with the phase transition. The hydrogenation can tune the magnetic states of TMDs among non-, ferro, para-, and antiferro-magnetism and their electronic states among semiconductor, metal, and half-metal. We further show that, out of 33 TMD monolayers, 2H-TiS₂ has impressive catalytic ability comparable to Pt in hydrogen evolution reaction in a wide range of hydrogen coverages. Our findings would shed the light on the multi-functional applications of TMDs.