Strain-regulated electronic structure for hydrogen evolution reaction in Fe3S4 monolayer |
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Affiliation: | 1. Key Laboratory of Advanced Functional Materials of Nanjing, Nanjing Xiaozhuang University, Nanjing 211171, People''s Republic of China;2. College of Electronic Engineering, Guangxi Normal University, Guilin 541004, People''s Republic of China |
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Abstract: | Electrochemical water splitting to generate hydrogen could be an important part of future renewable energy, but faces challenge due to the scarcity of effective earth-abundant electrocatalysts and insufficient understanding of catalytic mechanism. Herein, we predicated strain-induced changes in electronic structure and catalytic performance of low-cost two-dimensional Fe3S4 material. The calculations disclose that the half-metallic feature evolves into metallicity under applied external strain, which makes Gibbs adsorption free energy of hydrogen close to zero. Different from traditional doping and defecting strategies, this work demonstrates that excellent catalytic activity for water splitting can be achieved by inducing a small lattice deformation in Fe3S4 monolayer. Our findings provide new inspirations for the steering of electronic structure and designing of new-type catalysts. |
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Keywords: | Strain engineering Electronic structure Hydrogen evolution reaction |
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