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Single-Layer MoS2 with Sulfur Vacancies: Structure and Catalytic Application
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Single-layer MoS 2 is proving to be a versatile material for a wide variety of electronic, optical, and chemical applications. Sulfur depletion, without destabilization of the single layer, is considered a prudent way for making the basal plane of the layer catalytically active. Based on the results of our density-functional-theory examination of vacancy structures on one side of an MoS 2 layer, we show that the formation energy per sulfur vacancy is the lowest (energetically favorable) when the vacancies form a row and that the longer the row, the lower the formation energy. In addition, we find that the lowest energy barrier for the diffusion of sulfur vacancy at the row structures through the exchange of a vacancy with a nearby sulfur atom is 0.79 eV and that this barrier increases as the row elongates. We also evaluate the propensity for catalytic activity of an MoS 2 layer with two types of sulfur-vacancy structures (row and patch) and find the energetics for alcohol synthesis from syngas to be more favorable for the layer with a sulfur-vacancy patch.
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The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets
Chhowalla, M., Shin, H. S., Eda, G., Li, L.-J., Loh, K. P., & Zhang, H. (2013) · Nature Chemistry · doi:10.1038/nchem.1589 · Cited by 10,034
Synthesis of MoS 2 and MoSe 2 Films with Vertically Aligned Layers
Kong, D., Wang, H., Cha, J. J., Pasta, M., Koski, K. J., Yao, J., & Cui, Y. (2013) · Nano Letters · doi:10.1021/nl400258t · Cited by 2,250
Laursen, A. B., Kegnæs, S., Dahl, S., & Chorkendorff, I. (2012) · Energy & Environmental Science · doi:10.1039/c2ee02618j · Cited by 1,348
MoSe 2 and WSe 2 Nanofilms with Vertically Aligned Molecular Layers on Curved and Rough Surfaces
Wang, H., Kong, D., Johanes, P., Cha, J. J., Zheng, G., Yan, K., Liu, N., & Cui, Y. (2013) · Nano Letters · doi:10.1021/nl401944f · Cited by 693
Cited by
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Liu, G., Robertson, A. W., Li, M. M.-J., Kuo, W. C. H., Darby, M. T., Muhieddine, M. H., Lin, Y.-C., Suenaga, K., Stamatakis, M., Warner, J. H., et al. (2017) · Nature Chemistry · doi:10.1038/nchem.2740 · Cited by 914
Zeng, M., Xiao, Y., Liu, J., Yang, K., & Fu, L. (2018) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00633 · Cited by 574
Xu, R., Jang, H., Lee, M.-H., Amanov, D., Cho, Y., Kim, H., Park, S., Shin, H.-J., & Ham, D. (2019) · Nano Letters · doi:10.1021/acs.nanolett.8b05140 · Cited by 452
Najafi, L., Taheri, B., Martín-García, B., Bellani, S., Di Girolamo, D., Agresti, A., Oropesa-Nuñez, R., Pescetelli, S., Vesce, L., Calabrò, E., et al. (2018) · ACS Nano · doi:10.1021/acsnano.8b05514 · Cited by 264
Metadata
- Authors
- Le, D., Rawal, T. B., & Rahman, T. S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-03-03
- Volume
- 118
- Issue
- 10
- Pages
- 5346-5351
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2322767323
- Cited by
- 296
- References
- 4
- FWCI
- 8.19
- Type
- journal article
- Language
- en
- Open access
- green
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