Density Functional Theory Study on the Hydrogen Evolution Reaction in the S-rich SnS 2 Nanosheets
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ORIGINAL RESEARCH
Density Functional Theory Study on the Hydrogen Evolution Reaction in the S-rich SnS2 Nanosheets Yongxiu Sun 1 & Zhiguo Wang 1
# Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract In this work, the effect of S-rich condition on the catalytic activity of the hydrogen evolution reaction in monolayer SnS2 edges was investigated using density functional theory. The results showed that the catalytic active sites for hydrogen evolution reaction (HER) in stoichiometry SnS2 monolayer locate at the (100) edge site, whereas the basal plane and (010) edge are inert for HER. The S-rich (100) and (010) edges are all catalytic active for HER with a large range of hydrogen coverage. Projected density of state analysis revealed that the mechanism for the improvement of catalytic activity is due to formation of density of states near the Fermi energy level by the S2 and S3 terminations. This work provides a new design methodology to improve the catalytic activity of catalysts based on transition metal dichalcogenides. Keywords Hydrogen evolution reaction . SnS2 monolayer . S-rich condition . Density functional theory
Introduction Hydrogen (H2) is as an ideal energy carrier of sustainable energy source for its high energy density and environmental friendly [1–3]. The electro-chemical water splitting for the production of H 2 through hydrogen evolution reaction (HER) process plays a critical role as promising and sustainable method for large-scale hydrogen production. So far, platinum-based catalysts are regarded as the best catalysts for HER [4]. However, the limited earth resources of the noble metals hamper their large-scale application [5, 6]. Exploring new catalysis for HER with resource-rich and non-noble metal elements is one promising pathway for the mass production of hydrogen [7]. Among all the promising catalysts, atomic thin-layered materials, such as boron monolayer [8], transition metal dichalcogenides [9], nitrides [10], and phosphides [11], have attracted much attention due to their large number of catalytic sites caused by exposed surface. Transition metal
* Zhiguo Wang [email protected] 1
Center for Public Security Technology, University of Electronic Science and Technology of China, Chengdu 610054, People’s Republic of China
dichalcogenides (TMDs) have been widely studied in the field of electrocatalysis benefiting from their high surface-tovolume ratio and unique thickness-dependent electronic structures by both theoretical calculations and experimental techniques [12, 13]. Monolayer MoS2 has been widely and fully investigated for its high structure stability, high catalytic activity, and earth abundance [14, 15]. However, the catalytic active sites in monolayer MoS2 are the Mo-edge site [16, 17], and the basal plane and S-edge site are catalytically inert [18]. Many approaches have been investigated to improve the catalytic activity, such as reducing the size of monolayer MoS2 [19, 20], doping S-edge with transition metal atoms [21–23], doping in-plane with tran
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