Size effects and odd–even effects on hydrogen adsorption on Janus MoSSe nanosheets: first-principles studies,Molecular Systems Design & Engineering

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Size effects and odd–even effects on hydrogen adsorption on Janus MoSSe nanosheets: first-principles studies
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2020-03-04 , DOI: 10.1039/d0me00014k
Paul H. Joo _{1,

2,

3,

4,

5} , Jingning Zhang _{2,

3,

4,

5} , Kesong Yang _{1,

2,

3,

4,

5}

Affiliation

Nanosheets of molybdenum dichalcogenides have been widely explored for their catalytic applications including hydrodesulfurization and hydrogen evolution reactions, in which the adsorption of hydrogen plays a key role in determining the catalytic efficiency. Herein, we studied the nanosize effects of triangular Janus MoSSe nanosheets as well as their odd–even effects on hydrogen adsorption using first-principles calculations. It is found that, after structural relaxation, the Janus MoSSe nanosheets form an arch structure bending toward the S layer because of the structural asymmetry, which is unlike the case of molybdenum disulfide, MoS₂. Moreover, the calculated changes of the Gibbs free energy for the hydrogen adsorption exhibit an odd–even oscillation as the size number (n) of the nanosheets changes from an odd number to an even number. These results highlight the unique structural and catalytic properties of two-dimensional Janus transition-metal chalcogenide nanostructures.

中文翻译：

Janus MoSSe纳米片上氢吸附的尺寸效应和奇偶效应：第一性原理研究

二卤化钼纳米片的催化应用已得到广泛研究，包括加氢脱硫和析氢反应，其中氢的吸附在决定催化效率方面起着关键作用。在这里，我们使用第一性原理计算研究了三角形Janus MoSSe纳米片的纳米尺寸效应及其对氢吸附的奇偶效应。发现在结构松弛之后，Janus MoSSe纳米片由于结构不对称而形成朝向S层弯曲的弓形结构，这与二硫化钼MoS ₂的情况不同。而且，计算得出的氢吸附吉布斯自由能的变化表现出奇偶振荡，即尺寸数（n纳米片的）从奇数变为偶数。这些结果突出了二维Janus过渡金属硫族化物纳米结构的独特结构和催化性能。

更新日期：2020-03-04

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