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Now-a-days, the development of clean and green energy sources is the priorinterest of research due to increasing global energy demand and extensive usageof fossil fuels that create pollutants. Hydrogen has the highest energy densityby weight among all chemical fuels. For the commercial-scale production ofhydrogen, water electrolysis is the best method which in turn requires anefficient, cost-effective and earth-abundant electrocatalyst. Recent studieshave shown that the 2D Janus TMDs are highly effective in the electrocatalyticactivity for HER. Herein we report a 2D monolayer WSeTe Janus TMDelectrocatalyst for HER. We studied the electronic properties of 2D monolayerWSeTe Janus TMD using periodic DFT calculations, and the direct electronic bandgap was obtained to be 2.39 eV. After the calculations of electronicproperties, we explored the HER intermediates including various transitionstate structures (Volmer TS, Heyrovsky TS, and Tafel TS) using a molecularcluster model of WSeTe noted as W10Se9Te12. The present calculations revealedthat the 2D monolayer WSeTe Janus TMD is a potential electrocatalyst for HER.It has the lowest energy barriers for all the TSs among other TMDs, such asMoS2, Mn-MoS2, MoSSe, etc. The calculated Heyrovsky energy barrier (= 8.72kcal.mol-1) for the Volmer-Heyrovsky mechanism is larger than the Tafel energybarrier (=3.27 kcal.mol-1) in the Volmer-Tafel mechanism. Hence our presentstudy suggests that the formation of H2 is energetically more favorable via theVomer-Tafel mechanism. This work helps shed light on the rational design ofeffective HER catalysts.

Electrocatalytic Performance of 2D Monolayer WSeTe Janus Transition Metal Dichalcogenide for Highly Efficient H2 Evolution Reaction