Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/150731
Title: Mechanistic study of monolayer NiP₂(100) toward solar hydrogen production
Authors: Hu, Jun
Zhao, Xin
Chen, Wei
Zheng, Shunli
Chen, Zhong
Keywords: Engineering::Materials
Issue Date: 2020
Source: Hu, J., Zhao, X., Chen, W., Zheng, S. & Chen, Z. (2020). Mechanistic study of monolayer NiP₂(100) toward solar hydrogen production. Solar RRL, 4(8), 1900360-. https://dx.doi.org/10.1002/solr.201900360
Project: RG15/16
Journal: Solar RRL
Abstract: Understanding the catalytic mechanism at the molecular level is critical to the design and exploration of new materials for solar hydrogen production. Herein, the catalytic activity toward hydrogen evolution reaction (HER) is surveyed for all low-index surfaces of different nickel phosphides (Ni P, Ni P , Ni P, Ni P , NiP, NiP , and NiP ). It is found that the surface P atoms with only one single PP bond possess excellent HER activity. Accordingly, a monolayer NiP (100) is explored as the cathode material. Comprehensive density functional theory study is used to verify the HER activity of this material, including the effect of vacancy and doping. Defect-free and Zn-doped monolayer NiP (100) are found to possess excellent HER activity and thermodynamic stability. This crystal facet also has a high density of active sites (0.126 N Å under an applied over-potential of 200 mV), which is very close to the Pt (111) surface (0.132 N Å ). The low surface energy and strengthened bonding imply that the monolayer NiP (100) can be stable and easy to synthesize. This finding not only promotes a comprehensive understanding of Ni P material toward its catalytic activity for HER, but also suggests a possible new material for the experimentalist in the field.
URI: https://hdl.handle.net/10356/150731
ISSN: 2367-198X
DOI: 10.1002/solr.201900360
Rights: This is the peer reviewed version of the following article: Hu, J., Zhao, X., Chen, W., Zheng, S. & Chen, Z. (2020). Mechanistic study of monolayer NiP₂(100) toward solar hydrogen production. Solar RRL, 4(8), 1900360-, which has been published in final form at https://doi.org/10.1002/solr.201900360. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

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