Enhanced performance of in-plane transition metal dichalcogenides monolayers by configuring local atomic structures

Yao Zhou, Jing Zhang, Erhong Song, Junhao Lin, Jiadong Zhou, Kazu Suenaga, Wu Zhou, Zheng Liu, Jianjun Liu (), Jun Lou () and Hong Jin Fan ()
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Yao Zhou: Nanyang Technological University
Jing Zhang: Rice University
Erhong Song: Chinese Academy of Sciences
Junhao Lin: Southern University of Science and Technology
Jiadong Zhou: Nanyang Technological University
Kazu Suenaga: National Institute of Advanced Industrial Science and Technology (AIST)
Wu Zhou: University of Chinese Academy of Sciences
Zheng Liu: Nanyang Technological University
Jianjun Liu: Chinese Academy of Sciences
Jun Lou: Rice University
Hong Jin Fan: Nanyang Technological University

Nature Communications, 2020, vol. 11, issue 1, 1-8

Abstract: 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.

Date: 2020
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DOI: 10.1038/s41467-020-16111-0

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