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

Beilstein Journal of Nanotechnology

Sha Dong¹  Zhiguo Wang¹ 

[1] School of Electronics Science and Engineering, Center for Public Security Technology Research, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China;

关键词: density functional theory (DFT);    electronic properties;    hydrogen evolution reaction;    mechanical strain;    SnSe2(1−x)S2x monolayer;   

DOI  :  10.3762/bjnano.9.173

来源: DOAJ

【 摘 要 】

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−x)S2x (x = 0–1) under compressive and tensile strain were investigated using density functional theory (DFT) computations. The results showed SnSe2(1−x)S2x alloys with continuously changing bandgaps from 0.8 eV for SnSe2 to 1.59 eV for SnS2. The band structure of a SnSe2(1−x)S2x 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−x)S2x 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-x)S2x monolayer.

【 授权许可】

Unknown