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Mechanical bending induced catalytic activity enhancement of monolayer 1 T’-MoS2 for hydrogen evolution reaction

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Abstract

In this paper, mechanisms behind enhancement of catalytic activity of MoS2 mono-layer (three atomic layers) for hydrogen evolution reaction (HER) by mechanically applying bending strain were investigated using density functional theory. Results showed that with the increase of bending strains, the Gibbs free energy for hydrogen adsorption on the MoS2 mono-layer was decreased from 0.18 to −0.04 eV and to 0.13 eV for the bend strains applied along the zigzag and armchair directions, respectively. The mechanism for the enhanced catalytic activity comes from the changes of density of electronic states near the Fermi energy level, which are induced by the changes of the Mo-S and Mo-Mo bonds upon bending. This report provides a new design methodology to improve the catalytic activity of catalysts based on two-dimensional transition metal dichalcogenides through a simple mechanical bending.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (NFSC 11474047). Funding supports from UK Engineering Physics and Science Research Council (EPSRC EP/P018998/1), Newton Mobility Grant (IE161019) through Royal Society and NFSC, and Royal academy of Engineering UK-Research Exchange with China and India are also acknowledged. This work was carried out at National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A).

Funding

This study was funded by National Natural Science Foundation of China (11474047) and the Fundamental Research Funds for the Central Universities (ZYGX2016J202), and Newton Mobility Grant (IE161019).

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Authors and Affiliations

  1. School of Physical Electronics, Center for Public Security Information and Equipment Integration Technology, University of Electronic Science and Technology of China, Chengdu, 610054, People’s Republic of China

    Wenwu Shi & Zhiguo Wang

  2. Faculty of Engineering and Environment, University of Northumbria, Newcastle upon Tyne, NE1 8ST, UK

    Yong Qing Fu

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  1. Wenwu Shi
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  2. Zhiguo Wang
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Correspondence to Zhiguo Wang or Yong Qing Fu.

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Shi, W., Wang, Z. & Fu, Y.Q. Mechanical bending induced catalytic activity enhancement of monolayer 1 T’-MoS2 for hydrogen evolution reaction. J Nanopart Res 19, 296 (2017). https://doi.org/10.1007/s11051-017-3996-2

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