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Exploring efficient electrocatalysts for hydrogen production with non-noble metals and earth-abundant elements is a promising pathway for achieving practical electrochemical water splitting. In this work, the electronic properties and catalytic activity of monolayer SnSe 2(1-   x   ) S 2   x  ( x = 0-1) under compressive and tensile strain were investigated using density functional theory (DFT) computations. The results showed SnSe 2(1-   x   ) S 2   x  alloys with continuously changing bandgaps from 0.8 eV for SnSe 2 to 1.59 eV for SnS 2 . The band structure of a SnSe 2(1-   x   ) S 2   x  monolayer can be further tuned by applied compressive and tensile strain. Moreover, tensile strain provides a direct approach to improve the catalytic activity for the hydrogen evolution reaction (HER) on the basal plane of the SnSe 2(1-   x   ) S 2   x  monolayer. SnSeS and SnSe 0.5 S 1.5 monolayers showed the best catalytic activity for HER at a tensile strain of 10%. This work provides a design for improved catalytic activity of the SnSe 2(1-   x   ) S 2   x  monolayer.

beilstein journal of nanotechnology

Improving the catalytic activity for hydrogen evolution of monolayered SnSe2(1−x)S2x by mechanical strain