Electronic structure and the hydrogen evolution reaction in layered ReS2 regulated by alkali-metal atom intercalation. (12th February 2019)

• Record Type: Journal Article
• Authors: Zhou, Gan; Xiong, Tao; Shan, Yun; Liu, Lizhe
• Is Part Of: Journal of physics. Volume 52:Number 16(2019)
• Publication Date: 2019-02-12
• Subjects: alkali-metal-intercalated technology -- electronic structure -- hydrogen evolution reaction; Physics -- Periodicals; 530
• DOI: 10.1088/1361-6463/aaff47
• Languages: English
• ISSNs: 0022-3727

Abstract

Abstract: Recently, the atom intercalation method has been developed and applied to two-dimensional (2D) materials to regulate their pristine physical properties. However, as it is an important factor in the hydrogen evolution reaction (HER), the influence of alkali-metal-intercalated technology upon the electronic structure and catalytic activity of 2D materials needs to be investigated systematically. In this work, layered ReS2 crystals with charge decoupling are chosen as a model for exploring changes in the electronic structure and Gibbs free energy induced by alkali-metal-intercalated compounds and external strain. The calculated results show that the structural transformation induced by intercalated alkali-metal atoms and external strain not only leads to a decrease in the band gap of ReS2 but also makes the Gibbs free energy of adsorbed hydrogen close to zero. Our calculations provide an insight to improve the performance of the HER by a simple alkali-metal-intercalated technology.