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Published on: July 28, 2020
Improving the catalytic activity for hydrogen evolution of monolayered SnSe2(1-)S2 by mechanical strain
1School of Electronics Science and Engineering, Center for Public Security Technology Research, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China.
Abstract:
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 SnSe2(1-)S2 (x = 0-1) under compressive and tensile strain were investigated using density functional theory (DFT) computations. The results showed SnSe2(1-)S2 alloys with continuously changing bandgaps from 0.8 eV for SnSe2 to 1.59 eV for SnS2. The band structure of a SnSe2(1-)S2 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 SnSe2(1-)S2 monolayer. SnSeS and SnSe0.5S1.5 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 SnSe2(1-)S2 monolayer.
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