Abstract
The two-dimensional material rhenium disulphide (ReS2) is currently receiving immense attention due to its applications in electrocatalysis. This is primarily due to ReS2 possessing excellent qualities like stability in air, easy exfoliation, methanol tolerance etc. However, the two-dimensional monolayer of ReS2 is more or less catalytically inert, due to the sulfur layers covering the Re atoms. Modifications of the two-dimensional monolayer like transition metal decoration, metal cluster deposition, nanoribbon formation etc, is found to lead to enhanced activity. Here, we computationally model a particular nanostructure of two-dimensional ReS2 which is in the form of a nanoribbon, for activity directed towards hydrogen evolution reaction (HER). We study the armchair configuration nanoribbons of ReS2 and find that these have a heightened HER activity compared to the basal plane. Through free energy computations, we predict that armchair ReS2 nanoribbons can have activity comparable to platinum and platinum based catalysts, which are ideal for HER. Using the nudged elastic band method, we investigate the probable mechanism of HER, and find that the Heyrovsky reaction has zero activation barrier for armchair ReS2 nanoribbons. Our results indicate that ReS2 nanoribbon is indeed a promising material as a stable and efficient HER catalyst.
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