Catalytically Active Sites on Ni5P4 for Efficient Hydrogen Evolution Reaction From Atomic Scale Calculation.

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 dif

SUBMITTER: Hu J 

PROVIDER: S-EPMC6590065 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature