Electronic structure and hydrogen evolution reaction in Janus monolayer MoSSe regulated by strain engineering
Electronic structure and hydrogen evolution reaction in Janus monolayer MoSSe regulated by strain engineering
复制标题
应变工程调控Janus单层MoSSe的电子结构和析氢反应
DOI：
10.1088/1361-6463/ab622e
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发表时间：
2020-01
期刊：
影响因子：
--
通讯作者：
Tinghui Li
中科院分区：
文献类型：
--
作者：
Jiaqing Yuan;Yun Shan;Tinghui Li
Recently, the Janus monolayer with structural symmetry-breaking has been synthesized, which displays many special physical and chemical properties. However, the regulation about its electronic structure as an important application in hydrogen evolution reaction (HER) has not been explored so far. Herein, the H and T phased MoSSe monolayer is considered as model to discuss the contribution of structural deformation to electronic structure and Gibbs free energies, searching for a potential application in HER. The calculations disclose that tensile strain not only efficiently reduces the band gap of MoSSe but also makes the Gibbs free energy of adsorbed hydrogen close to zero. Our calculations provide a new insight into regulating material’s electronic structure and HER performance.
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