CIESC Journal ›› 2020, Vol. 71 ›› Issue (10): 4820-4825.doi: 10.11949/0438-1157.20200714

• Material science and engineering, nanotechnology • Previous Articles     Next Articles

Theoretical study on electrocatalytic nitrogen fixation performance of two-dimensional AuP2

Xiaorong ZHU(),Yafei LI()   

  1. School of Chemistry and Materials Science, Nanjing Normal University, Nanjing 210023, Jiangsu, China
  • Received:2020-06-05 Revised:2020-07-24 Online:2020-10-05 Published:2020-08-10
  • Contact: Yafei LI;


The electrochemical conversion of nitrogen (N2) and water (H2O) into ammonia (NH3) under normal temperature and pressure conditions is a green and environmentally friendly method of ammonia synthesis. However, because N2 has a very high chemical inertness, an electrocatalyst must be used to accelerate the kinetic process of the reaction. In this paper, we use density functional theory calculations to reveal that AuP2, a new type of two-dimensional inorganic material, has good catalytic activity for the electrochemical reduction of N2 to NH3. In the two-dimensional AuP2 material, significant charge transfer occurs between Au and P atoms due to the difference in electronegativity, so that positively charged P can be used as an active site to promote nitrogen reduction. Our calculations show that the rate-determining step of the entire reaction is the process of generating *NNH from N2 with a limiting voltage of 1.2 V, and the catalytic activity can be comparable to some metal catalysts. This work provides new ideas for the design of high-efficiency nitrogen reduction electrocatalysts.

Key words: two-dimensional materials, AuP2, electrocatalysis, nitrogen reduction reaction, density functional theory calculations

CLC Number: 

  • O 643.36


Top (a) and side (b) views of two-dimensional (2D) AuP2"


Phonon spectrum (a) and the results of MD simulations (b) of 2D AuP2"


Band structure (a) and density of states (DOS) (b) of 2D AuP2"


Views of intermediates [(a)—(e)] and free energy diagrams (f) of NRR on 2D AuP2"


Total density of state of two-dimensional AuP2 and partial density of state of different orbitals in Ⅰ type P"

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