Abstract
Ni5P4 has received considerable attention recently as a potentially viable substitute for Pt as the cathode material for catalytic water splitting. The current investigation focuses on theoretical understandings of the characteristics of active sites toward water splitting using first-principle calculations. The results indicate that the activity of bridge NiNi sites is highly related on the bond number with neighbors. If the total bond number of NiNi is higher than 14, the sites will exhibit excellent HER performance. For the top P sites, the activity is greatly affected by the position of coplanar atoms besides the bond number. Data of bond length with neighbors can be used to predict the activity of P sites as reviewed by machine learning. Partial density of state (PDOS) analysis of different P sites illustrates that the activity of P sites should form the appropriate bond to localize some 3p orbits of the P atoms. Bond number and position of neighbors are two key parameters for the prediction of the HER activity. Based on the current work, most of the low-energy surfaces of Ni5P4 are active, indicating a good potential of this materials for hydrogen evolution reactions.
Highlights
Growing concerns on the energy crisis and environmental problems urgently demand for the development of clean and affordable renewable energy sources as feasible alternatives to the diminishing fossil fuels
If we consider a site is active when the | GH| is smaller than 0.15 eV, the hollow sites are not catalytically active while some bridge NiNi sites and top P sites may be active
In order to reveal the characteristic of the active sites, detailed structures for bridge NiNi sites and top P sites are illustrated in Figures 2, 3
Summary
Growing concerns on the energy crisis and environmental problems urgently demand for the development of clean and affordable renewable energy sources as feasible alternatives to the diminishing fossil fuels. GRAPHICAL ABSTRACT | Bond number and relative position with neighbors are two important factors on the activity of Ni5P4 for HER. It is necessary to obtain a fundamental understanding of the activity for P sites from the atomic scale, which are important for the development of a broad range of catalytic materials.
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