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

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

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 calc...

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Bibliographic Details
Main Authors: Jun Hu, Xiaofei Cao, Xin Zhao, Wei Chen, Guo-ping Lu, Yong Dan, Zhong Chen
Format: Article
Language:English
Published: Frontiers Media S.A. 2019-06-01
Series:Frontiers in Chemistry
Subjects:
nickel phosphides
water splitting
hydrogen evolution reaction
density functional theory
machine learning
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2019.00444/full

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