Citation: Wei Song, Jia Wang, Ling Fu, Chaozheng He, Chenxu Zhao, Yongliang Guo, Jinrong Huo, Guohui Dong. First-principles study on Fe₂B₂ as efficient catalyst for nitrogen reduction reaction[J]. Chinese Chemical Letters, ;2021, 32(10): 3137-3142. doi: 10.1016/j.cclet.2021.02.043 shu

First-principles study on Fe₂B₂ as efficient catalyst for nitrogen reduction reaction

Wei Song ^a ,
Jia Wang ^{c, d} ,
Ling Fu ^{b, *,} ,
Chaozheng He ^{c, d, *,} ,
Chenxu Zhao ^{c, d} ,
Yongliang Guo ^a ,
Jinrong Huo ^e ,
Guohui Dong ^{f, *,}

a.
School of Science, Henan Institute of Technology, Xinxiang 453003, China
b.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China
c.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
d.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
e.
School of Sciences, Xi'an Technological University, Xi'an 710021, China
f.
School of Environmental Science and Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China

ful263@nenu.edu.cn

hecz2019@xatu.edu.cn

dongguohui@sust.edu.cn

Received Date: 17 November 2020
Revised Date: 12 January 2021
Accepted Date: 18 February 2021
Available Online: 22 February 2021

Figures(5)

Ammonia (NH₃) is considered an attractive candidate as a clean, highly efficient energy carrier. The electrocatalytic nitrogen reduction reaction (NRR) can reduce energy input and carbon footprint; therefore, rational design of effective electrocatalysts is essential for achieving high-efficiency electrocatalytic NH₃ synthesis. Herein, we report that the enzymatic mechanism is the more favourable pathway for NRR, due to lower limiting potential (−0.44 V), lower free energy (only 0.02 eV) of the first hydrogenation step (^*N–N to ^*NH–N), and more electron transfer from Fe₂B₂ to the reaction species. In addition, both vacancies and dopants can be helpful in reducing the reaction energy barrier of the potential-determining step. Therefore, we have demonstrated that Fe₂B₂ is a potential new candidate for effective NRR and highlighted its potential for applications in electrocatalytic NH₃ synthesis.
- Nitrogen reduction reaction,
- Electrocatalysts,
- Free energy,
- DFT calculations,
- Magnetism
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First-principles study on Fe₂B₂ as efficient catalyst for nitrogen reduction reaction