Rhenium Doping Induced Structural Transformation in Mono-layered MoS2 with Improved Catalytic Activity for Hydrogen Evolution Reaction

This paper reports a new design methodology to improve catalytic activities of catalysts based on two-dimensional transition metal dichalcogenides through elemental doping which induces structural transformations. Effects of rhenium (Re) doping on structural stability/phase transformation and catalytic activity of mono-layered trigonal prismatic (2H) MoS2 were investigated using density functional theory as one example. Results show that 2H-Mo1-xRexS2 transforms into 1T'-Mo1-xRexS2MoS2 as the value of x is larger than 0.4, and the transfer of the electron from Re to Mo is identified as the main reason for this structural transformation. The 1T'-Mo1-xRexS2 shows a good catalytic activity for the hydrogen evolution reaction when 0.75≤x≤0.94.