Theoretical study on electrocatalytic nitrogen fixation performance of two-dimensional AuP<sub>2</sub>

Xiaorong ZHU; Yafei LI

doi:10.11949/0438-1157.20200714

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

Material science and engineering, nanotechnology | 更新时间：2025-11-25

- Theoretical study on electrocatalytic nitrogen fixation performance of two-dimensional AuP₂
- CIESC Journal Vol. 71, Issue 10, Pages: 4820-4825(2020)
- 作者机构：
  
  南京师范大学化学与材料科学学院，江苏南京 210023
- 作者简介：
- 基金信息：
- DOI：10.11949/0438-1157.20200714
  CLC： O 643.36
- Received：05 June 2020，
  
  Revised：2020-07-24，
  
  Published：05 October 2020
- 稿件说明：
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朱晓蓉, 李亚飞. 二维AuP₂材料电催化固氮性能的理论研究[J]. 化工学报, 2020, 71(10): 4820-4825 DOI: 10.11949/0438-1157.20200714.

ZHU Xiaorong, LI Yafei. Theoretical study on electrocatalytic nitrogen fixation performance of two-dimensional AuP₂[J]. CIESC Journal, 2020, 71(10): 4820-4825 DOI: 10.11949/0438-1157.20200714.
朱晓蓉, 李亚飞. 二维AuP₂材料电催化固氮性能的理论研究[J]. 化工学报, 2020, 71(10): 4820-4825 DOI: 10.11949/0438-1157.20200714. DOI：

ZHU Xiaorong, LI Yafei. Theoretical study on electrocatalytic nitrogen fixation performance of two-dimensional AuP₂[J]. CIESC Journal, 2020, 71(10): 4820-4825 DOI: 10.11949/0438-1157.20200714. DOI：

摘要

通过电化学反应将氮气（N

）和水（H

O）在常温常压的条件下转化为氨气（NH

）是一种绿色环保的合成氨方法。但由于N

具有非常高的化学惰性，必须借助电催化剂来加速反应的动力学过程。通过密度泛函理论计算揭示出新型二维无机材料AuP

对N

电化学还原制NH

具有很好的催化活性。在二维AuP

材料中，Au与P之间由于电负性差异发生显著的电荷转移，使带有正电荷的P可作为活性位点促进氮还原。计算表明整个反应的速控步是N

生成

NNH的过程，限制电压为1.2 V，催化活性可以跟部分金属催化剂相媲美。为设计高效氮还原电催化剂提供了新的思路。

Abstract

The electrochemical conversion of nitrogen (N

) and water (H

O) into ammonia (NH

) under normal temperature and pressure conditions is a green and environmentally friendly method of ammonia synthesis. However

because N

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 AuP

a new type of two-dimensional inorganic material

has good catalytic activity for the electrochemical reduction of N

to NH

. In the two-dimensional AuP

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 N

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.

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references

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⁰

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

DOI：10.11949/0438-1157.20200714

摘要

Abstract

关键词

Keywords

references

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