Effect of edge structure on the activity for hydrogen evolution reaction in MoS₂ nanoribbons

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• 作者：Lili Liu^a ; ^b ; Xiuyan Li^a ; ^{lixiuyan@tyut.edu.cn} ; ^{lixiuyan863@163.com} ; Li-Chun Xu^a ; Ruiping Liu^a ; Zhi Yang^a
• 关键词：MoS2 nanoribbon ; Edge structure ; Hydrogen evolution reaction ; Adsorption free energy
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：28 February 2017
• 年：2017
• 卷：396
• 期：Complete
• 页码：138-143
• 全文大小：2119 K
• 卷排序：396

文摘

The studied MoS2 nanoribbon with Mo (101¯0) edge symmetrically distributed is not stable. For the two stable structures, the center Mo atom should move about 0.3 Å to the right or left direction. The S atoms on Mo (101¯0) edge show different hydrogen adsorption properties and the active sites for the hydrogen evolution reaction have been determined by analyzing the Gibbs free energies. The electronic structures can explain qualitatively the Gibbs free energy values of MoS2 nanoribbon with hydrogen adsorption and the activity for hydrogen evolution reaction.