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Size Effects and Odd-Even Effects in the MoS2 Nanosheets: First- Principles Studies

Abstract

Molybdenum disulfide (MoS2) nanostructures have been widely used as catalysts in the petroleum refinery industry for hydrodesulfurization process, in which the sulfur vacancies play a critical role in determining the catalytic activity. Here we report size effects and odd-even effects on the formation of sulfur vacancies in the triangular MoS2 nanosheets using first-principles calculations. By modeling four types of edge structures of MoS2 nanosheets, S-terminated edges are found to be energetically more favorable than Mo-terminated edges, and are then selected for studying energetics of sulfur vacancies. Two types of sulfur dimer vacancies at center (VS@Cen) and at corner (VS@Cnr) of the edges of S-terminated MoS2 nanosheets are modeled, respectively. Our results reveal a strong odd-even effect in the formation of sulfur dimer vacancies, particularly for small MoS2 nanosheets, in terms of the size of nanosheets that is defined by the number of Mo atoms on the edge. VS@Cen dimer vacancy has a low formation energy at even-number but high formation energy at odd-number, while VS@Cnr dimer vacancy exhibits a complete opposite trend. These results indicate that small MoS2 nanosheets can exhibit unique materials properties for catalytic applications.

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Publication details

The article was received on 08 Aug 2017, accepted on 09 Oct 2017 and first published on 10 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP05402E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Size Effects and Odd-Even Effects in the MoS2 Nanosheets: First- Principles Studies

    P. H. Joo, J. Cheng and K. Yang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05402E

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