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Title: Enhanced performance of in-plane transition metal dichalcogenides monolayers by configuring local atomic structures
Authors: Zhou, Yao
Zhang, Jing
Song, Erhong
Lin, Junhao
Zhou, Jiadong
Suenaga, Kazu
Zhou, Wu
Liu, Zheng
Liu, Jianjun
Lou, Jun
Fan, Hong Jin
Keywords: Engineering::Nanotechnology
Issue Date: 2020
Source: Zhou, Y., Zhang, J., Song, E., Lin, J., Zhou, J., Suenaga, K., . . . Fan, H. J. (2020). Enhanced performance of in-plane transition metal dichalcogenides monolayers by configuring local atomic structures. Nature Communications, 11, 2253-. doi:10.1038/s41467-020-16111-0
Journal: Nature Communications
Abstract: The intrinsic activity of in-plane chalcogen atoms plays a significant role in the catalytic performance of transition metal dichalcogenides (TMDs). A rational modulation of the local configurations is essential to activating the in-plane chalcogen atoms but restricted by the high energy barrier to break the in-plane TM-X (X = chalcogen) bonds. Here, we theoretically design and experimentally realize the tuning of local configurations. The electron transfer capacity of local configurations is used to screen suitable TMDs materials for hydrogen evolution reaction (HER). Among various configurations, the triangular-shape cobalt atom cluster with a central sulfur vacancy (3CoMo-VS) renders the distinct electrocatalytic performance of MoS2 with much reduced overpotential and Tafel slope. The present study sheds light on deeper understanding of atomic-scale local configuration in TMDs and a methodology to boost the intrinsic activity of chalcogen atoms.
ISSN: 2041-1723
DOI: 10.1038/s41467-020-16111-0
Rights: © 2020 The Author(s) (Nature Publishing Group) (Open Access). This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit
Fulltext Permission: open
Fulltext Availability: With Fulltext
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