Citation: Jing Wu, Lei Yang, Xin Liu, Beibei Xiao, Zhimin Ao. Transition metal decorated bismuthene for ammonia synthesis: A density functional theory study[J]. Chinese Chemical Letters, ;2023, 34(6): 107659. doi: 10.1016/j.cclet.2022.07.002 shu

Transition metal decorated bismuthene for ammonia synthesis: A density functional theory study

Jing Wu ^a ,
Lei Yang ^b ,
Xin Liu ^a ,
Beibei Xiao ^{a, c, **,} ,
Zhimin Ao ^{d, *,}

a.
School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
b.
School of Chemistry and Chemical Engineering, Institute for Computation in Molecular and Materials Science, Nanjing University of Science and Technology, Nanjing 210094, China
c.
Institut Charles Gerhardt Montpellier, UMR-5253, Université de Montpellier, CNRS, ENSCM, Place E. Bataillon, Cedex 05, Montpellier 34095, France
d.
Advanced Interdisciplinary Institute of Environment and Ecology, Beijing Normal University, Zhuhai 519087, China

^**

xiaobb11@mails.jlu.edu.cn

zhimin.ao@bnu.edu.cn

Received Date: 2 May 2022
Revised Date: 31 May 2022
Accepted Date: 3 July 2022
Available Online: 5 July 2022

Figures(4)

The electrochemical nitrogen reduction reaction (NRR) for the ammonia production under ambient conditions is regarded as a sustainable alternative to the industrial Haber–Bosch process. However, the electrocatalytic systems that efficiently catalyze nitrogen reduction remain elusive. In the work, the nitrogen reduction activity of the transition metal decorated bismuthene TM@Bis is fully investigated by means of density functional theory calculations. Our results demonstrate that W@Bis delivers the best efficiency, wherein the potential-determining step is located at the last protonation step of *NH₂ + H⁺ + e^– → *NH₃ via the distal mechanism with the limiting potential U_L of 0.26 V. Furthermore, the dopants of Re and Os are also promising candidates for experimental synthesis due to its good selectivity, in despite of the slightly higher U_L of NRR with the value of 0.55 V. However, the candidates of Ti, V, Nb and Mo delivered the relative lower U_L of 0.35, 0.37, 0.41 and 0.43 V might be suffered from the side hydrogen evolution reaction. More interestingly, a volcano curve is established between U_L and valence electrons of metal elements wherein W with 4 electrons in d band located at the summit. Such phenomenon originates from the underlying acceptance-back donation mechanism. Therefore, our work provides a fundament understanding for the material design for nitrogen reduction electrocatalysis.
- Nitrogen reduction reaction,
- Density functional theory,
- Bismuthene,
- Thermodynamic,
- Electrocatalysts
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