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 (Ni3P, Ni12P5, Ni2P, Ni5P4, NiP, NiP2, and NiP3). It is found that the surface P atoms with only one single PP bond possess excellent HER activity. Accordingly, a monolayer NiP2 (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 NiP2 (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−2 under an applied over‐potential of 200 mV), which is very close to the Pt (111) surface (0.132 N Å−2). The low surface energy and strengthened bonding imply that the monolayer NiP2 (100) can be stable and easy to synthesize. This finding not only promotes a comprehensive understanding of NixPy material toward its catalytic activity for HER, but also suggests a possible new material for the experimentalist in the field.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
