Journal of Guangxi Normal University(Natural Science Edition) ›› 2019, Vol. 37 ›› Issue (1): 165-172.doi: 10.16088/j.issn.1001-6600.2019.01.019

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Catalytic Properties of Cluster Ni3CoP in the Hydrogen Evolution Reaction

LI Lihong, FANG Zhigang*, ZHAO Zhenning, CHEN Lin, HAN Jianming, CUI Yuandong, MA Tianqi,JIANG Yuchen   

  1. School of Chemical Engineering, Liaoning University of Science and Technology, Anshan Liaoning 114501, China
  • Received:2018-06-19 Online:2019-01-20 Published:2019-01-08

Abstract: Based on density functional theory (DFT), the primary structures of cluster Ni3CoP were optimized in singlet and triplet under B3LYP/lanl2dz level. According to the frontier molecular orbital theory (FMO), the mechanism of the hydrogen evolution reaction catalyzed by cluster Ni3CoP was studied theoretically from aspects of the frontier molecular orbital images and the difference between the frontier molecular orbital energy levels. Results showed that cluster Ni3CoP adsorbs H atom through electrons flowing from the highest occupied molecular orbital (HOMO) of cluster Ni3CoP to the lowest unoccupied molecular orbital (LUMO) of H2O. As for configurations in triplet, β-HOMO plays a prominent role in the reaction; however, their catalytic properties can descend apparently in the desorption of H atom to generate H2. Nevertheless, structure 1(1), the only configuration in singlet, can not only perform relatively good catalytic capability in adsorbing H atom from H2O but also improve the desorption process greatly compared with other configurations in triplet.

Key words: cluster Ni3CoP, water splitting for hydrogen, catalytic properties, frontier molecular orbital theory, density functional theory

CLC Number: 

  • O641.12
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